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

• ChemBase ID: 242876
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S1(=O)(=O)CCC(CC1)CO
• Canonical SMILES: OCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H12O3S/c7-5-6-1-3-10(8,9)4-2-6/h6-7H,1-5H2
• InChIKey: ZWCOGBJQBIIEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 4-(hydroxymethyl)-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD16036707
• PubChem SID: 164298786
• PubChem CID: 25179255

CALCULATED PROPERTIES

• Acid pKa: 15.467439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2179329
• LogD (pH = 7.4): -1.2179329
• Log P: -1.2179329
• Molar Refractivity: 38.9093 cm^3
• Polarizability: 15.918809 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): -1.893

Product Information

• Purity: 95%