2-benzothiophene

• ChemBase ID: 126082
• Molecular Formular: C8H6S
• Molecular Mass: 134.19824
• Monoisotopic Mass: 134.01902119
• SMILES: s1cc2ccccc2c1
• Canonical SMILES: c1ccc2c(c1)csc2
• InChI: InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
• InChIKey: LYTMVABTDYMBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzothiophene
• IUPAC Traditional name: benzo[c]thiophene
• Synonyms: Benzo(c)thiophene

Database IDs

• CAS Number: 270-82-6
• PubChem SID: 162220423
• PubChem CID: 136081
• CHEBI ID: 36953
• Chemspider ID: 119858
• Wikipedia Title: Benzo(c)thiophene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7431645
• LogD (pH = 7.4): 2.7431645
• Log P: 2.7431645
• Molar Refractivity: 39.614 cm^3
• Polarizability: 16.552172 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 66.8 °C
• Density: 1.187 g/cm^3