2-({[(1-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 85517
• Molecular Formular: C7H12O4S2
• Molecular Mass: 224.29778
• Monoisotopic Mass: 224.01770086
• SMILES: O=C(C(SCSC(C(=O)O)C)C)O
• Canonical SMILES: CC(C(=O)O)SCSC(C(=O)O)C
• InChI: InChI=1S/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: MWRZTYMWLMGRRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-({[(1-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid
• Synonyms: 2-({[(1-carboxyethyl)thio]methyl}thio)propanoic acid

Database IDs

• CAS Number: 98962-98-2
• MDL Number: MFCD00052472
• PubChem SID: 162072633
• PubChem CID: 591963

CALCULATED PROPERTIES

• Acid pKa: 3.6988409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6098343
• LogD (pH = 7.4): -4.9208894
• Log P: 1.2880405
• Molar Refractivity: 52.4597 cm^3
• Polarizability: 20.914137 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true