3-Methylmercaptopropionic Acid , CAS No.3931-64-4

CAS: 3931-64-4 Cat. No.: M1331962 Formula: C₄H₈OS Molecular Weight: 104.17

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCC(=O)S
• IUPAC Name: butanethioic S-acid
• InChIKey: DGAODIKUWGRDBO-UHFFFAOYSA-N
• INCHI: 1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
• Molecular Weight: 104.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carbothioic S-acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carbothioic S-acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbothioic S-acids
• Alternative Parents: Carbodithioic acids Thiocarboxylic acids and derivatives Carboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbothioic s-acid - Carbodithioic acid - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group).
• 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: 104.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 104.03 Da
• Monoisotopic Mass: 104.03 Da
• Topological Polar Surface Area: 18.100 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 51.500
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3931-64-4, the molecular formula is C4H8OS, and the molecular weight is 104.17 g/mol. InChIKey DGAODIKUWGRDBO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.