2-(propane-1-sulfinyl)acetic acid

• ChemBase ID: 308085
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: C(S(=O)CCC)C(=O)O
• Canonical SMILES: CCCS(=O)CC(=O)O
• InChI: InChI=1S/C5H10O3S/c1-2-3-9(8)4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: OLRNKYQPICWEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfinyl)acetic acid
• IUPAC Traditional name: (propane-1-sulfinyl)acetic acid
• Synonyms: (propylsulfinyl)acetic acid

Database IDs

• CAS Number: 137375-80-5
• MDL Number: MFCD10686566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1397545
• LogD (pH = 7.4): -3.702158
• Log P: -0.4417951
• Molar Refractivity: 35.9714 cm^3
• Polarizability: 14.155714 Å^3
• Polar Surface Area: 54.37 Å^2