hexahydro-2H-cyclopenta[b][1,4]dithiin-5-one

• ChemBase ID: 243406
• Molecular Formular: C7H10OS2
• Molecular Mass: 174.2837
• Monoisotopic Mass: 174.01730694
• SMILES: C12C(=O)CCC2SCCS1
• Canonical SMILES: O=C1CCC2C1SCCS2
• InChI: InChI=1S/C7H10OS2/c8-5-1-2-6-7(5)10-4-3-9-6/h6-7H,1-4H2
• InChIKey: RTWLIAGBLSHCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-2H-cyclopenta[b][1,4]dithiin-5-one
• IUPAC Traditional name: hexahydrocyclopenta[b][1,4]dithiin-5-one
• Synonyms: hexahydro-2H-cyclopenta[b][1,4]dithiin-5-one

Database IDs

• PubChem SID: 164299316
• PubChem CID: 71757246

CALCULATED PROPERTIES

• Acid pKa: 18.288908
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2942299
• LogD (pH = 7.4): 1.2942299
• Log P: 1.2942299
• Molar Refractivity: 46.5213 cm^3
• Polarizability: 18.370943 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%