(2E)-2-(thiophen-2-ylmethylidene)cyclohexan-1-one

• ChemBase ID: 250497
• Molecular Formular: C11H12OS
• Molecular Mass: 192.27738
• Monoisotopic Mass: 192.060886
• SMILES: C\1(=C\c2sccc2)/C(=O)CCCC1
• Canonical SMILES: O=C1CCCC/C/1=C\c1cccs1
• InChI: InChI=1S/C11H12OS/c12-11-6-2-1-4-9(11)8-10-5-3-7-13-10/h3,5,7-8H,1-2,4,6H2/b9-8+
• InChIKey: AQZVRJWUZNZOFM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(thiophen-2-ylmethylidene)cyclohexan-1-one
• IUPAC Traditional name: (2E)-2-(thiophen-2-ylmethylidene)cyclohexan-1-one
• Synonyms: (2E)-2-(thien-2-ylmethylene)cyclohexanone

Database IDs

• CAS Number: 879-94-7
• MDL Number: MFCD01626006
• PubChem SID: 164306407
• PubChem CID: 7131164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4555223
• LogD (pH = 7.4): 3.4555223
• Log P: 3.4555223
• Molar Refractivity: 55.2837 cm^3
• Polarizability: 21.043081 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.85

Product Information

• Purity: 95%