thiane-4-carbonyl chloride

• ChemBase ID: 101437
• Molecular Formular: C6H9ClOS
• Molecular Mass: 164.65306
• Monoisotopic Mass: 164.00626359
• SMILES: C(=O)(C1CCSCC1)Cl
• Canonical SMILES: ClC(=O)C1CCSCC1
• InChI: InChI=1S/C6H9ClOS/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2
• InChIKey: RJRIIGFPFQOTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-4-carbonyl chloride
• IUPAC Traditional name: thiane-4-carbonyl chloride
• Synonyms: tetrahydrothiopyran-4-carbonyl chloride

Database IDs

• CAS Number: 121654-84-0
• MDL Number: MFCD09879922
• PubChem SID: 162089154
• PubChem CID: 14547368

CALCULATED PROPERTIES

• Acid pKa: 19.94987
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6224638
• LogD (pH = 7.4): 1.6224638
• Log P: 1.6224638
• Molar Refractivity: 41.2305 cm^3
• Polarizability: 16.081 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%