4,5,6,7-tetrahydro-1-benzothiophen-4-amine

• ChemBase ID: 50301
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c12c(scc1)CCCC2N
• Canonical SMILES: NC1CCCc2c1ccs2
• InChI: InChI=1S/C8H11NS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5,7H,1-3,9H2
• InChIKey: VPBWFYNSOJYNJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophen-4-amine
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophen-4-amine
• Synonyms: 4,5,6,7-Tetrahydro-1-benzothiophen-4-amine

Database IDs

• CAS Number: 58094-17-0
• MDL Number: MFCD13192826
• PubChem SID: 162055064
• PubChem CID: 4216372

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9798387
• LogD (pH = 7.4): 0.0140859345
• Log P: 2.0006886
• Molar Refractivity: 43.7571 cm^3
• Polarizability: 17.054235 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false