3-(hydroxymethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 309234
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S1(=O)(=O)CC(CO)CCC1
• Canonical SMILES: OCC1CCCS(=O)(=O)C1
• InChI: InChI=1S/C6H12O3S/c7-4-6-2-1-3-10(8,9)5-6/h6-7H,1-5H2
• InChIKey: MSVZGMLAPLYHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methanol

Database IDs

• CAS Number: 1243250-12-5
• MDL Number: MFCD17078852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1763762
• LogD (pH = 7.4): -1.1763762
• Log P: -1.1763762
• Molar Refractivity: 38.8105 cm^3
• Polarizability: 15.918809 Å^3
• Polar Surface Area: 54.37 Å^2