4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine

• ChemBase ID: 308215
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c12c(csc1CCCC2)CN
• Canonical SMILES: NCc1csc2c1CCCC2
• InChI: InChI=1S/C9H13NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h6H,1-5,10H2
• InChIKey: BDGQTXKDNSURFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethanamine
• Synonyms: (4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amine

Database IDs

• CAS Number: 924838-30-2
• MDL Number: MFCD07800524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47476664
• LogD (pH = 7.4): 0.7300508
• Log P: 2.4641497
• Molar Refractivity: 49.0575 cm^3
• Polarizability: 18.812622 Å^3
• Polar Surface Area: 26.02 Å^2