Cyclohexanethiol - ≥98% , CAS No.1569-69-3

CAS: 1569-69-3 Cat. No.: C107602 Formula: C₆H₁₁SH Molecular Weight: 116.22 Beilstein Registry Number: 1236340 EC Number: 216-378-7

GRADE & PURITY ≥98%

Synonyms

CYCLOHEXANETHIOL | Cyclohexyl thiol | Cyclohexyl mercaptan | Cyclohexylmercaptan

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

CYCLOHEXANETHIOL | Cyclohexyl thiol | Cyclohexyl mercaptan | Cyclohexylmercaptan

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

508814723

Canonical Smiles

C1CCC(CC1)S

IUPAC Name

cyclohexanethiol

InChIKey

CMKBCTPCXZNQKX-UHFFFAOYSA-N

INCHI

1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

Isomeric SMILES

C1CCC(CC1)S

WGK Germany

3

RTECS

GV7525000

UN Number

3054

Packing Group

III

Molecular Weight

116.22

Beilstein

1236340

Reaxy-Rn

1236342

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thiols
      • Subclass Alkylthiols

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thiols
• Subclass: Alkylthiols
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkylthiols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alkylthiol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
• 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

• Solubility: Insoluble in water, soluble in chloroform, ether, acetone and benzene
• Sensitivity: Air sensitive.
• x_refractive_index: 1.49
• x_flash_point_drop_fahrenheit: 105.8 °F
• x_flash_point_drop_centigrade: 43°C
• x_boil_point_char: 158-160 °C
• x_melt_point_char: 80.29°C
• Molecular Weight: 116.230 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 116.066 Da
• Monoisotopic Mass: 116.066 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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