2-[(carboxymethyl)sulfanyl]butanedioic acid

• ChemBase ID: 109068
• Molecular Formular: C6H8O6S
• Molecular Mass: 208.18912
• Monoisotopic Mass: 208.00415898
• SMILES: OC(=O)CSC(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CSC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: JPHVSDWIWBDHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfanyl]butanedioic acid
• IUPAC Traditional name: 2-[(carboxymethyl)sulfanyl]butanedioic acid
• Synonyms: CARBOXYMETHYLMERCAPTOSUCCINIC ACID

Database IDs

• CAS Number: 99-68-3
• PubChem SID: 162096075
• PubChem CID: 97922

CALCULATED PROPERTIES

• Acid pKa: 3.197481
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.814617
• LogD (pH = 7.4): -9.333554
• Log P: -0.5161693
• Molar Refractivity: 41.8854 cm^3
• Polarizability: 16.775723 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209704

MP Biomedicals Rare Chemical collection