2-(methyldisulfanyl)acetic acid

• ChemBase ID: 249172
• Molecular Formular: C3H6O2S2
• Molecular Mass: 138.20854
• Monoisotopic Mass: 137.98092143
• SMILES: C(=O)(CSSC)O
• Canonical SMILES: CSSCC(=O)O
• InChI: InChI=1S/C3H6O2S2/c1-6-7-2-3(4)5/h2H2,1H3,(H,4,5)
• InChIKey: RAMAFUFQWPVITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methyldisulfanyl)acetic acid
• IUPAC Traditional name: (methyldisulfanyl)acetic acid
• Synonyms: 2-(methyldisulfanyl)acetic acid

Database IDs

• MDL Number: MFCD19228343
• PubChem SID: 164305082
• PubChem CID: 11579137

CALCULATED PROPERTIES

• Acid pKa: 4.0144563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7448414
• LogD (pH = 7.4): -2.3999534
• Log P: 0.7507663
• Molar Refractivity: 33.1484 cm^3
• Polarizability: 12.996871 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.925

Product Information

• Purity: 95%