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Basic Information
CAS No.: 13095-66-4
Name: 4-mercaptobutyrate
Molecular Structure:
Molecular Structure of 13095-66-4 (4-mercaptobutyrate)
Formula: C4H7O2S
Molecular Weight: 119.16
Synonyms: 4-Sulfanylbutanoate;4-Mercaptobutanoic acid;AC1L46X9;ZINC05112980;
EINECS: 236-013-5
Density: 1.164g/cm3
Boiling Point: 262.5 °C at 760 mmHg
Flash Point: 112.6 °C
PSA: 78.93000
LogP: -0.55370
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Specification

The Butanoic acid,4-mercapto-, ion(1-) with CAS registry number of 13095-66-4 is also known as 4-Mercaptobutyrate. The IUPAC name is 4-Sulfanylbutanoate. In addition, the formula is C4H7O2S and the molecular weight is 119.16.

Physical properties about Butanoic acid,4-mercapto-, ion(1-) are: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.27; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Flash Point: 112.6 °C; (13)Enthalpy of Vaporization: 55.08 kJ/mol; (14)Boiling Point: 262.5 °C at 760 mmHg; (15)Vapour Pressure: 0.0032 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: [O-]C(=O)CCCS
2. InChI: InChI=1/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1
3. InChIKey: DTRIDVOOPAQEEL-REWHXWOFAQ
4. Std. InChI: InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1
5. Std. InChIKey: DTRIDVOOPAQEEL-UHFFFAOYSA-M