3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 56028
• Molecular Formular: C16H17NOS
• Molecular Mass: 271.37728
• Monoisotopic Mass: 271.10308517
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H17NOS/c1-10-6-8-11(9-7-10)15(18)14-12-4-2-3-5-13(12)19-16(14)17/h6-9H,2-5,17H2,1H3
• InChIKey: JYZWVEXZUHVDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: (2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)-(4-methylphenyl)methanone; (2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-p-tolyl-methanone

Database IDs

• CAS Number: 247206-89-9
• MDL Number: MFCD00437444
• PubChem SID: 162060791
• PubChem CID: 754850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.298226
• LogD (pH = 7.4): 5.298226
• Log P: 5.298226
• Molar Refractivity: 80.0611 cm^3
• Polarizability: 30.008162 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.987

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%