3-Mercapto-2-methylbutan-1-ol - ≥95% , CAS No.227456-33-9

CAS: 227456-33-9 Cat. No.: M736288 Molecular Weight: 120.22 EC Number: 639-009-5 PubChem CID: 6430892

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Product Properties

• ALogP: 1.1

Names and Identifiers

• Canonical Smiles: CC(CO)C(C)S
• IUPAC Name: 2-methyl-3-sulfanylbutan-1-ol
• InChIKey: RFMHFOPFUZZBAD-UHFFFAOYSA-N
• INCHI: 1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
• Isomeric SMILES: CC(CO)C(C)S
• PubChem CID: 6430892
• Molecular Weight: 120.22

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: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkylthiol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic 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

• Molecular Weight: 120.220 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 120.061 Da
• Monoisotopic Mass: 120.061 Da
• Topological Polar Surface Area: 21.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 47.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1