3,4-Dimethylbenzenethiol - ≥98% , CAS No.18800-53-8

CAS: 18800-53-8 Cat. No.: D101776 Formula: C₈H₁₀S Molecular Weight: 138.23 Beilstein Registry Number: 6(4)3108 EC Number: 242-587-8

GRADE & PURITY ≥98%

Synonyms

4-Methylthio-M-Cresol | DTXSID4066418 | 3-methyl 4-methylthiophenol | HMS1783E03 | SCHEMBL91378 | UNII-L4F41SS351 | 3,4-Xylenethiol | Benzenethiol, 3,4-dimethyl- | L4F41SS351 | o-Xylene-4-thiol | 3,4-Dimethylbenzenethiol, 98% | 4-Mercapto-o-xylene | EINEC

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Methylthio-M-Cresol | DTXSID4066418 | 3-methyl 4-methylthiophenol | HMS1783E03 | SCHEMBL91378 | UNII-L4F41SS351 | 3,4-Xylenethiol | Benzenethiol, 3,4-dimethyl- | L4F41SS351 | o-Xylene-4-thiol | 3,4-Dimethylbenzenethiol, 98% | 4-Mercapto-o-xylene | EINEC

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

508808650

Canonical Smiles

CC1=C(C=C(C=C1)S)C

IUPAC Name

3,4-dimethylbenzenethiol

InChIKey

IDKCKPBAFOIONK-UHFFFAOYSA-N

INCHI

1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

Isomeric SMILES

CC1=C(C=C(C=C1)S)C

WGK Germany

3

Molecular Weight

138.23

Beilstein

6(4)3108

Reaxy-Rn

2040353

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040353&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: o-Xylenes Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-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

• x_refractive_index: 1.5736
• x_flash_point_drop_fahrenheit: 194 °F
• x_flash_point_drop_centigrade: 90 °C
• x_boil_point_char: 218°C
• Molecular Weight: 138.230 g/mol
• XLogP3: 3.300
• 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: 90.600
• 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