Thiophenol | CAS#108-98-5 | antifungal agents derived

Thiophenol
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WARNING: This product is for research use only, not for human or veterinary use.

MedKoo CAT#: 591986

CAS#: 108-98-5

Description: Thiophenol is an organosulfur compound with the formula C₆H₅SH, sometimes abbreviated as PhSH. This foul-smelling colorless liquid is the simplest aromatic thiol. Thiophenols are used in the production of pharmaceuticals including of sulfonamides. The antifungal agents butoconazole merthiolate are derivatives of thiophenols.

Chemical Structure

Thiophenol

CAS# 108-98-5

Instruction

Theoretical Analysis

MedKoo Cat#: 591986
Name: Thiophenol
CAS#: 108-98-5
Chemical Formula: C6H6S
Exact Mass: 110.02
Molecular Weight: 110.170
Elemental Analysis: C, 65.41; H, 5.49; S, 29.10

Price and Availability

Size	Price	Availability	Quantity
1kg	USD 540
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: Thiophenol; NSC 6953; NSC-6953; NSC6953

IUPAC/Chemical Name: Benzenethiol

InChi Key:

InChi Code: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

SMILES Code: SC1=CC=CC=C1

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.03.00

More Info:

Instruction:

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Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 110.17 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Concentration / Solvent Volume / Mass	1 mg	5 mg	10 mg
1 mM	1.15 mL	5.76 mL	11.51 mL
5 mM	0.23 mL	1.15 mL	2.3 mL
10 mM	0.12 mL	0.58 mL	1.15 mL
50 mM	0.02 mL	0.12 mL	0.23 mL

Formulation protocol:
In vitro protocol:
In vivo protocol:

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1: Lin GS, Xie C, Xie D. Nonadiabatic Effect in Photodissociation Dynamics of Thiophenol via the (1)ππ* State. J Phys Chem A. 2018 Jun 21;122(24):5375-5382. doi: 10.1021/acs.jpca.8b03460. Epub 2018 Jun 12. PubMed PMID: 29856220.

2: Kheirabadi R, Izadyar M. Antioxidant activity of selenenamide-based mimic as a function of the aromatic thiols nucleophilicity, a DFT-SAPE model. Comput Biol Chem. 2018 Aug;75:213-221. doi: 10.1016/j.compbiolchem.2018.05.017. Epub 2018 May 18. PubMed PMID: 29803966.

3: Guo SH, Leng TH, Wang K, Wang CY, Shen YJ, Zhu WH. A colorimetric and turn-on NIR fluorescent probe based on xanthene system for sensitive detection of thiophenol and its application in bioimaging. Talanta. 2018 Aug 1;185:359-364. doi: 10.1016/j.talanta.2018.03.062. Epub 2018 Mar 22. PubMed PMID: 29759212.

4: Yao Z, Ge W, Guo M, Xiao K, Qiao Y, Cao Z, Wu HC. Ultrasensitive detection of thiophenol based on a water-soluble pyrenyl probe. Talanta. 2018 Aug 1;185:146-150. doi: 10.1016/j.talanta.2018.03.068. Epub 2018 Mar 23. PubMed PMID: 29759181.

5: Yu X, Chang J, Liu X, Pan W, Zhang A. Theoretical study on the formation mechanism of polychlorinated dibenzothiophenes/thianthrenes from 2-chlorothiophenol molecules. J Environ Sci (China). 2018 Apr;66:318-327. doi: 10.1016/j.jes.2017.05.007. Epub 2017 May 11. PubMed PMID: 29628101.

6: Zhang X, Li Y, Feng G, Tai C, Yin Y, Cai Y, Liu J. Probing the DOM-mediated photodegradation of methylmercury by using organic ligands with different molecular structures as the DOM model. Water Res. 2018 Jul 1;138:264-271. doi: 10.1016/j.watres.2018.03.055. Epub 2018 Mar 26. PubMed PMID: 29609155.

7: Zhang B, Chakma P, Shulman MP, Ke J, Digby ZA, Konkolewicz D. Probing the mechanism of thermally driven thiol-Michael dynamic covalent chemistry. Org Biomol Chem. 2018 Apr 18;16(15):2725-2734. doi: 10.1039/c8ob00397a. PubMed PMID: 29589856.

8: Ukale DU, Lönnberg T. Triplex Formation by Oligonucleotides Containing Organomercurated Base Moieties. Chembiochem. 2018 May 18;19(10):1096-1101. doi: 10.1002/cbic.201800112. Epub 2018 Apr 23. PubMed PMID: 29575511.

9: Quan X, Yi S, Wang X. Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin. J Mol Model. 2018 Mar 2;24(4):77. doi: 10.1007/s00894-018-3595-x. PubMed PMID: 29500625.

10: Wu J, Ye Z, Wu F, Wang H, Zeng L, Bao GM. A rhodamine-based fluorescent probe for colorimetric and fluorescence lighting-up determination of toxic thiophenols in environmental water and living cells. Talanta. 2018 May 1;181:239-247. doi: 10.1016/j.talanta.2018.01.028. Epub 2018 Jan 11. PubMed PMID: 29426507.

11: Zeng R, Gao Q, Cheng F, Yang Y, Zhang P, Chen S, Yang H, Chen J, Long Y. A near-infrared fluorescent sensor with large Stokes shift for rapid and highly selective detection of thiophenols in water samples and living cells. Anal Bioanal Chem. 2018 Mar;410(7):2001-2009. doi: 10.1007/s00216-018-0867-3. Epub 2018 Jan 23. PubMed PMID: 29362851.

12: Zhang M, Leng T, Shen Y, Wang C. Reaction-based fluorescent probe for the selective and sensitive detection of thiophenols with a large Stokes shift and its application in water samples. Analyst. 2018 Feb 7;143(3):756-760. doi: 10.1039/c7an01994g. Epub 2018 Jan 11. PubMed PMID: 29323679.

13: Vijaya Sundar J, Kamaraj M, Subramanian V. Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study. Phys Chem Chem Phys. 2018 Jan 17;20(3):2057-2065. doi: 10.1039/c7cp05924h. PubMed PMID: 29300059.

14: Kheirabadi R, Izadyar M, Housaindokht MR. Computational Kinetic Modeling of the Catalytic Cycle of Glutathione Peroxidase Nanomimic: Effect of Nucleophilicity of Thiols on the Catalytic Activity. J Phys Chem A. 2018 Jan 11;122(1):364-374. doi: 10.1021/acs.jpca.7b09929. Epub 2017 Dec 26. PubMed PMID: 29215879.

15: Demirayak S, Yurttas L, Gundogdu-Karaburun N, Karaburun AC, Kayagil I. New chroman-4-one/thiochroman-4-one derivatives as potential anticancer agents. Saudi Pharm J. 2017 Nov;25(7):1063-1072. doi: 10.1016/j.jsps.2017.04.040. Epub 2017 Apr 26. PubMed PMID: 29158716; PubMed Central PMCID: PMC5681300.

16: Chen S, Li H, Hou P. A large stokes shift fluorescent probe for sensing of thiophenols based on imidazo[1,5-α]pyridine in both aqueous medium and living cells. Anal Chim Acta. 2017 Nov 15;993:63-70. doi: 10.1016/j.aca.2017.09.016. Epub 2017 Sep 13. PubMed PMID: 29078956.

17: Holloway JO, Aksakal S, Du Prez FE, Becer CR. Tailored Modification of Thioacrylates in a Versatile, Sequence-Defined Procedure. Macromol Rapid Commun. 2017 Dec;38(24). doi: 10.1002/marc.201700500. Epub 2017 Oct 25. PubMed PMID: 29068535.

18: Capacci AG, Malinowski JT, McAlpine NJ, Kuhne J, MacMillan DWC. Direct, enantioselective α-alkylation of aldehydes using simple olefins. Nat Chem. 2017 Nov;9(11):1073-1077. doi: 10.1038/nchem.2797. Epub 2017 Jun 26. PubMed PMID: 29064486; PubMed Central PMCID: PMC5665178.

19: Kumar G, Hussain F, Gupta R. Carbon-sulphur cross coupling reactions catalyzed by nickel-based coordination polymers based on metalloligands. Dalton Trans. 2017 Nov 7;46(43):15023-15031. doi: 10.1039/c7dt02064c. PubMed PMID: 29063092.

20: Lin GS, Xie C, Xie D. Three-Dimensional Diabatic Potential Energy Surfaces for the Photodissociation of Thiophenol. J Phys Chem A. 2017 Nov 9;121(44):8432-8439. doi: 10.1021/acs.jpca.7b09070. Epub 2017 Oct 30. PubMed PMID: 29045150.

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