2-(1,1-dioxo-1λ6-thian-4-yl)acetic acid

• ChemBase ID: 309188
• Molecular Formular: C7H12O4S
• Molecular Mass: 192.23278
• Monoisotopic Mass: 192.04562986
• SMILES: S1(=O)(=O)CCC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C7H12O4S/c8-7(9)5-6-1-3-12(10,11)4-2-6/h6H,1-5H2,(H,8,9)
• InChIKey: ZNKGPJTYNUEAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thian-4-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1λ^6-thian-4-yl)acetic acid
• Synonyms: (1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetic acid

Database IDs

• CAS Number: 1224869-02-6
• MDL Number: MFCD11045819

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4292092
• LogD (pH = 7.4): -3.9935038
• Log P: -0.73488116
• Molar Refractivity: 43.324 cm^3
• Polarizability: 17.721668 Å^3
• Polar Surface Area: 71.44 Å^2