4-(2,3-dihydro-1,3-thiazol-2-ylidene)cyclohexa-2,5-dien-1-one

• ChemBase ID: 294426
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: O=C1C=C/C(=c/2\scc[nH]2)/C=C1
• Canonical SMILES: O=C1C=C/C(=c/2\scc[nH]2)/C=C1
• InChI: InChI=1S/C9H7NOS/c11-8-3-1-7(2-4-8)9-10-5-6-12-9/h1-6,10H
• InChIKey: LMMPCMRUGFBCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,3-thiazol-2-ylidene)cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: 4-(3H-1,3-thiazol-2-ylidene)cyclohexa-2,5-dien-1-one
• Synonyms: 4-(2-Thiazolyl)phenol

Database IDs

• CAS Number: 81015-49-8
• MDL Number: MFCD07368615
• PubChem SID: 180679957
• PubChem CID: 5354497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5501634
• LogD (pH = 7.4): 1.0281979
• Log P: 1.3213077
• Molar Refractivity: 62.876 cm^3
• Polarizability: 19.170858 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%