2-bromo-4,5,6,7-tetrahydro-1-benzothiophene

• ChemBase ID: 90638
• Molecular Formular: C8H9BrS
• Molecular Mass: 217.12606
• Monoisotopic Mass: 215.96083329
• SMILES: s1c2c(CCCC2)cc1Br
• Canonical SMILES: Brc1cc2c(s1)CCCC2
• InChI: InChI=1S/C8H9BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h5H,1-4H2
• InChIKey: CJRRLCPMBQMCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5,6,7-tetrahydro-1-benzothiophene
• IUPAC Traditional name: 2-bromo-4,5,6,7-tetrahydro-1-benzothiophene
• Synonyms: 2-Bromo-4,5,6,7-tetrahydro-1-benzothiophene; 2-Bromo-4,5,6,7-tetrahydrobenzo[b]thiophene

Database IDs

• PubChem SID: 162104842
• PubChem CID: 15469097

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.27313
• LogD (pH = 7.4): 4.27313
• Log P: 4.27313
• Molar Refractivity: 47.3668 cm^3
• Polarizability: 18.329964 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive