2-cyclohexyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 235836
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: c1(ncc(s1)C=O)C1CCCCC1
• Canonical SMILES: O=Cc1cnc(s1)C1CCCCC1
• InChI: InChI=1S/C10H13NOS/c12-7-9-6-11-10(13-9)8-4-2-1-3-5-8/h6-8H,1-5H2
• InChIKey: PLBXFRGUUPATMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-cyclohexyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-cyclohexyl-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD14615177
• PubChem SID: 164291746
• PubChem CID: 61282684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7134416
• LogD (pH = 7.4): 2.713546
• Log P: 2.7135472
• Molar Refractivity: 53.2774 cm^3
• Polarizability: 20.267973 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.03

Product Information

• Purity: 95%