4-(methanesulfonylsulfanyl)butanoic acid

• ChemBase ID: 163716
• Molecular Formular: C5H10O4S2
• Molecular Mass: 198.2605
• Monoisotopic Mass: 198.0020508
• SMILES: CS(=O)(=O)SCCCC(=O)O
• Canonical SMILES: OC(=O)CCCSS(=O)(=O)C
• InChI: InChI=1S/C5H10O4S2/c1-11(8,9)10-4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: QYEUQSIEGZXQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonylsulfanyl)butanoic acid
• IUPAC Traditional name: 4-(methanesulfonylsulfanyl)butanoic acid
• Synonyms: 4-[(Methylsulfonyl)thio]butanoic Acid; 3CP-MTS; 3-Carboxypropyl Methanethiosulfonate

Database IDs

• CAS Number: 92953-15-6
• PubChem SID: 162257851
• PubChem CID: 19842159

CALCULATED PROPERTIES

• Acid pKa: 3.5070238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0687325
• LogD (pH = 7.4): -3.4570875
• Log P: -0.083811514
• Molar Refractivity: 43.0517 cm^3
• Polarizability: 17.915892 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 67-68°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C181240

A sulfhydryl reagent.