(3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 101622
• Molecular Formular: C10H10Cl2O2S2
• Molecular Mass: 297.2212
• Monoisotopic Mass: 295.94992692
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)Cl)Sc1ccc(Cl)cc1
• Canonical SMILES: Cl[C@H]1CS(=O)(=O)C[C@@H]1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C10H10Cl2O2S2/c11-7-1-3-8(4-2-7)15-10-6-16(13,14)5-9(10)12/h1-4,9-10H,5-6H2/t9-,10-/m0/s1
• InChIKey: NWPMWWNEXNOQGK-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-chloro-4-[(4-chlorophenyl)sulfanyl]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-chloro-4-[(4-chlorophenyl)thio]tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

Database IDs

• CAS Number: 13894-16-1
• MDL Number: MFCD00174265
• PubChem SID: 162088222
• PubChem CID: 2778968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2500281
• LogD (pH = 7.4): 2.2500281
• Log P: 2.2500281
• Molar Refractivity: 68.1378 cm^3
• Polarizability: 27.95849 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%