3-chloro-1λ6-thiolane-1,1-dione

• ChemBase ID: 113527
• Molecular Formular: C4H7ClO2S
• Molecular Mass: 154.61518
• Monoisotopic Mass: 153.98552814
• SMILES: S1(=O)(=O)CC(CC1)Cl
• Canonical SMILES: ClC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H7ClO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2
• InChIKey: SEZJAAIKYHZWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-chloro-1λ^6-thiolane-1,1-dione
• Synonyms: 3-Chloro-tetrahydro-thiophene 1,1-dioxide

Database IDs

• CAS Number: 3844-04-0
• MDL Number: MFCD00154885
• PubChem SID: 162098425
• PubChem CID: 199211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3839016
• LogD (pH = 7.4): -0.3839016
• Log P: -0.3839016
• Molar Refractivity: 31.8633 cm^3
• Polarizability: 13.509378 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.215

Product Information

• Purity: 95+%