3-(chloromethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 307132
• Molecular Formular: C5H9ClO2S
• Molecular Mass: 168.64176
• Monoisotopic Mass: 168.00117821
• SMILES: S1(=O)(=O)CC(CC1)CCl
• Canonical SMILES: ClCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H9ClO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4H2
• InChIKey: UCPALMJXNYQPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(chloromethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(chloromethyl)tetrahydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD00726866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.26635304
• LogD (pH = 7.4): -0.26635304
• Log P: -0.26635304
• Molar Refractivity: 37.2605 cm^3
• Polarizability: 15.319981 Å^3
• Polar Surface Area: 34.14 Å^2