3,5-Dimethylbenzenethiol - ≥97% , CAS No.38360-81-5

CAS: 38360-81-5 Cat. No.: D101802 Formula: (CH₃)₂C₆H₃SH Molecular Weight: 138.23 EC Number: 253-901-8

GRADE & PURITY ≥97%

Synonyms

3,5dimethylthiophenol | 3,5-Dimethylthiophenol | 3,5-dimethyl-thiophenol | SCHEMBL1145630 | DTXSID3068093 | EN300-673715 | 3,5-dimethylbenzenethiolate | UNII-U18S77737Q | F20943 | J-511370 | 5-Mercapto-m-xylene | FF8DL45MWR | Q27290551 | D4286 | EINECS 25

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

3,5-Dimethylbenzenethiol is an organic building block. It is also referred to as 5-mercapto-m-xylene.
3,5-Dimethylbenzenethiol may be employed as a starting reagent in the preparation of Lithium 2-lithio-3,5-dimethylbenzenethiolate. It may also be used in the preparation of 1,1,2-trichloro-4-(3,5-dimethylphenylthio)-1-buten-3-yne and 1,1,2,4-tetrachloro-4-(3,5-dimethylphenylthio)-1,3-butadiene.

Specifications

Synonyms

3,5dimethylthiophenol | 3,5-Dimethylthiophenol | 3,5-dimethyl-thiophenol | SCHEMBL1145630 | DTXSID3068093 | EN300-673715 | 3,5-dimethylbenzenethiolate | UNII-U18S77737Q | F20943 | J-511370 | 5-Mercapto-m-xylene | FF8DL45MWR | Q27290551 | D4286 | EINECS 25

Specifications & Purity

≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508809120
• Canonical Smiles: CC1=CC(=CC(=C1)S)C
• IUPAC Name: 3,5-dimethylbenzenethiol
• InChIKey: CESBAYSBPMVAEI-UHFFFAOYSA-N
• INCHI: 1S/C8H10S/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
• Isomeric SMILES: CC1=CC(=CC(=C1)S)C
• WGK Germany: 2
• Molecular Weight: 138.23
• Reaxy-Rn: 3233085
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3233085&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: m-Xylenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - Thiophenol - Monocyclic benzene moiety - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: air sensitive
• Refractive Index: 1.568
• Flash Point(°F): 185°F
• Flash Point(°C): 85°C
• Boil Point(°C): 127.5°C/50mmHg
• Molecular Weight: 138.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.05 Da
• Monoisotopic Mass: 138.05 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Liu Xu, Xu Wen Wu, Huang Xinyu, Wang Endong, Cai Xiao, Zhao Yue, Li Jin, Xiao Min, Zhang Chunfeng, Gao Yi, Ding Weiping, Zhu Yan.  (2020)  De novo design of Au36(SR)24 nanoclusters.  Nature Communications,  11  (1): (1-7).  [PMID:32620825] [10.1038/s41467-020-17132-5]