(3R,4R)-3-chloro-4-(phenylsulfanyl)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 82718
• Molecular Formular: C10H11ClO2S2
• Molecular Mass: 262.77614
• Monoisotopic Mass: 261.98889927
• SMILES: S1(=O)(=O)C[C@@H](Sc2ccccc2)[C@@H](C1)Cl
• Canonical SMILES: Cl[C@@H]1CS(=O)(=O)C[C@H]1Sc1ccccc1
• InChI: InChI=1S/C10H11ClO2S2/c11-9-6-15(12,13)7-10(9)14-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
• InChIKey: OUQPIAKLCXWCJT-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-chloro-4-(phenylsulfanyl)-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4R)-3-chloro-4-(phenylsulfanyl)-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-Chloro-4-(phenylthio)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

Database IDs

• CAS Number: 15507-87-6
• MDL Number: MFCD00174266
• PubChem SID: 162069837
• PubChem CID: 56845499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6459833
• LogD (pH = 7.4): 1.6459833
• Log P: 1.6459833
• Molar Refractivity: 63.333 cm^3
• Polarizability: 26.037191 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Harmful