3-sulfanyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 113529
• Molecular Formular: C4H8O2S2
• Molecular Mass: 152.23512
• Monoisotopic Mass: 151.9965715
• SMILES: S1(=O)(=O)CC(CC1)S
• Canonical SMILES: SC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H8O2S2/c5-8(6)2-1-4(7)3-8/h4,7H,1-3H2
• InChIKey: SCZFACZLMPADJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-sulfanyl-1λ^6-thiolane-1,1-dione
• Synonyms: Tetrahydrothiophene-3-thiol 1,1-dioxide

Database IDs

• CAS Number: 52513-18-5
• MDL Number: MFCD00519568
• PubChem SID: 162097938
• PubChem CID: 3865522

CALCULATED PROPERTIES

• Acid pKa: 9.897328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6688719
• LogD (pH = 7.4): -0.670136
• Log P: -0.6688557
• Molar Refractivity: 34.9671 cm^3
• Polarizability: 14.654559 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.112

Product Information

• Purity: 95+%