1,3-dichloro-4,5,6,7-tetrahydro-2-benzothiophen-4-one

• ChemBase ID: 235510
• Molecular Formular: C8H6Cl2OS
• Molecular Mass: 221.10364
• Monoisotopic Mass: 219.95164117
• SMILES: c12c(sc(c1CCCC2=O)Cl)Cl
• Canonical SMILES: O=C1CCCc2c1c(Cl)sc2Cl
• InChI: InChI=1S/C8H6Cl2OS/c9-7-4-2-1-3-5(11)6(4)8(10)12-7/h1-3H2
• InChIKey: ZNWYWECRFKSGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-4,5,6,7-tetrahydro-2-benzothiophen-4-one
• IUPAC Traditional name: 1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-one
• Synonyms: 1,3-dichloro-4,5,6,7-tetrahydro-2-benzothiophen-4-one

Database IDs

• MDL Number: MFCD22375218
• PubChem SID: 164291420
• PubChem CID: 23434136

CALCULATED PROPERTIES

• Acid pKa: 15.591993
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6016479
• LogD (pH = 7.4): 3.6016479
• Log P: 3.6016479
• Molar Refractivity: 49.3619 cm^3
• Polarizability: 19.678104 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 3.388

Product Information

• Purity: 95%