2,3-dihydro-1-benzothiophen-3-one

• ChemBase ID: 68108
• Molecular Formular: C8H6OS
• Molecular Mass: 150.19764
• Monoisotopic Mass: 150.01393581
• SMILES: C1C(=O)c2c(S1)cccc2
• Canonical SMILES: O=C1CSc2c1cccc2
• InChI: InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2
• InChIKey: ADHAJDDBRUOZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzothiophen-3-one
• IUPAC Traditional name: 2H-1-benzothiophen-3-one
• Synonyms: 1-Benzothiophen-3(2H)-one; 2,3-dihydro-1-benzothiophen-3-one

Database IDs

• CAS Number: 130-03-0
• MDL Number: MFCD08061607
• PubChem SID: 162033840
• PubChem CID: 10986413

CALCULATED PROPERTIES

• Acid pKa: 6.9736824
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5347737
• LogD (pH = 7.4): 0.9861606
• Log P: 1.5491056
• Molar Refractivity: 42.8082 cm^3
• Polarizability: 16.380098 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.799

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%