2-[(acetylsulfanyl)methyl]butanedioic acid

• ChemBase ID: 237535
• Molecular Formular: C7H10O5S
• Molecular Mass: 206.2163
• Monoisotopic Mass: 206.02489442
• SMILES: C(C(=O)O)(CC(=O)O)CSC(=O)C
• Canonical SMILES: CC(=O)SCC(C(=O)O)CC(=O)O
• InChI: InChI=1S/C7H10O5S/c1-4(8)13-3-5(7(11)12)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)
• InChIKey: XFCUZVSVGRNFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(acetylsulfanyl)methyl]butanedioic acid
• IUPAC Traditional name: 2-[(acetylsulfanyl)methyl]butanedioic acid
• Synonyms: 2-[(acetylsulfanyl)methyl]butanedioic acid

Database IDs

• MDL Number: MFCD22369973
• PubChem SID: 164293445
• PubChem CID: 15307653

CALCULATED PROPERTIES

• Acid pKa: 3.7497513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2181227
• LogD (pH = 7.4): -5.447447
• Log P: -0.044290893
• Molar Refractivity: 45.3826 cm^3
• Polarizability: 18.04481 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.121

Product Information

• Purity: 95%