8-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 273127
• Molecular Formular: C9H7ClOS
• Molecular Mass: 198.66928
• Monoisotopic Mass: 197.99061352
• SMILES: c12c(SCCC1=O)c(Cl)ccc2
• Canonical SMILES: O=C1CCSc2c1cccc2Cl
• InChI: InChI=1S/C9H7ClOS/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-3H,4-5H2
• InChIKey: POOZGJPLPGPWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 8-chloro-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 8-chloro-3,4-dihydro-2H-1-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD11190740
• PubChem SID: 164329037
• PubChem CID: 12283929

CALCULATED PROPERTIES

• Acid pKa: 15.326288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.597719
• LogD (pH = 7.4): 2.597719
• Log P: 2.597719
• Molar Refractivity: 52.214 cm^3
• Polarizability: 20.11047 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%