3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 279197
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(sc2c(c1C)CCCC2)N
• Canonical SMILES: Cc1c(N)sc2c1CCCC2
• InChI: InChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5,10H2,1H3
• InChIKey: VKSSAYDRUIZCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Database IDs

• MDL Number: MFCD20233621
• PubChem SID: 164335107
• PubChem CID: 54397061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1888714
• LogD (pH = 7.4): 3.1888728
• Log P: 3.1888728
• Molar Refractivity: 49.4856 cm^3
• Polarizability: 18.339169 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%