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

• ChemBase ID: 258456
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: c12C(=O)CSCc1cccc2
• Canonical SMILES: O=C1CSCc2c1cccc2
• InChI: InChI=1S/C9H8OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2
• InChIKey: WXGFRIMZEZRKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzothiopyran-4-one
• IUPAC Traditional name: 1,3-dihydro-2-benzothiopyran-4-one
• Synonyms: 1H-2-Benzothiopyran-4(3H)-one; Isothiochroman-4-one; 2-Thioisochroman-4-one; 1H-isothiochromen-4(3H)-one; 2-异硫代苯并二氢吡喃-4-酮

Database IDs

• CAS Number: 4426-76-0
• MDL Number: MFCD00051672
• Beilstein Number: 125059
• PubChem SID: 164314366
• PubChem CID: 78150

CALCULATED PROPERTIES

• Acid pKa: 15.639864
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7919173
• LogD (pH = 7.4): 1.7919173
• Log P: 1.7919173
• Molar Refractivity: 47.5448 cm^3
• Polarizability: 18.236927 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C; 56-59°C
• Hydrophobicity(logP): 1.526

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%