(6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

• ChemBase ID: 229689
• Molecular Formular: C18H18ClNOS
• Molecular Mass: 331.85962
• Monoisotopic Mass: 331.07976288
• SMILES: C1(C(=O)/C(=C/c2sccc2)/CCC1)(c1c(Cl)cccc1)NC
• Canonical SMILES: CNC1(CCC/C(=C\c2cccs2)/C1=O)c1ccccc1Cl
• InChI: InChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3/b13-12+
• InChIKey: KQBLYDZKTIEVTF-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (6E)-2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
• Synonyms: 2-(2-Chloro-phenyl)-2-methylamino-6-thiophen-2-ylmethylene-cyclohexanone

Database IDs

• MDL Number: MFCD02724747
• PubChem SID: 164285599
• PubChem CID: 6044734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4577436
• LogD (pH = 7.4): 5.0290184
• Log P: 5.3146305
• Molar Refractivity: 92.5901 cm^3
• Polarizability: 35.86922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 4.756

Product Information

• Purity: 95%