3-chloro-4-methoxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 306523
• Molecular Formular: C5H9ClO3S
• Molecular Mass: 184.64116
• Monoisotopic Mass: 183.99609283
• SMILES: S1(=O)(=O)CC(C(C1)OC)Cl
• Canonical SMILES: COC1CS(=O)(=O)CC1Cl
• InChI: InChI=1S/C5H9ClO3S/c1-9-5-3-10(7,8)2-4(5)6/h4-5H,2-3H2,1H3
• InChIKey: KZWROUAVGMYMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-chloro-4-methoxy-1λ^6-thiolane-1,1-dione
• Synonyms: 3-chloro-4-methoxytetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 52200-83-6
• MDL Number: MFCD00195964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.43106976
• LogD (pH = 7.4): -0.43106976
• Log P: -0.43106976
• Molar Refractivity: 37.298 cm^3
• Polarizability: 16.088152 Å^3
• Polar Surface Area: 43.37 Å^2