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

• ChemBase ID: 238166
• Molecular Formular: C6H12O3S
• Molecular Mass: 164.22268
• Monoisotopic Mass: 164.05071524
• SMILES: S1(=O)(=O)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCS1(=O)=O
• InChI: InChI=1S/C6H12O3S/c7-5-6-3-1-2-4-10(6,8)9/h6-7H,1-5H2
• InChIKey: YKNWOCJTEFXXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 2-(hydroxymethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 2-(hydroxymethyl)-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD22391977
• PubChem SID: 164294076
• PubChem CID: 18712881

CALCULATED PROPERTIES

• Acid pKa: 14.50676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6243729
• LogD (pH = 7.4): -0.62437296
• Log P: -0.6243729
• Molar Refractivity: 38.1817 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

• Hydrophobicity(logP): -0.796

Product Information

• Purity: 95%