2-(1,3-benzoxazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 228948
• Molecular Formular: C14H13NO2S
• Molecular Mass: 259.32352
• Monoisotopic Mass: 259.06669966
• SMILES: c1(nc2c(o1)cccc2)SC1=C(C=O)CCCC1
• Canonical SMILES: O=CC1=C(CCCC1)Sc1nc2c(o1)cccc2
• InChI: InChI=1S/C14H13NO2S/c16-9-10-5-1-4-8-13(10)18-14-15-11-6-2-3-7-12(11)17-14/h2-3,6-7,9H,1,4-5,8H2
• InChIKey: LUKPJXMBISIERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• Synonyms: 2-(1,3-benzoxazol-2-ylthio)cyclohex-1-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660572
• PubChem SID: 164284858
• PubChem CID: 3810387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.06445
• LogD (pH = 7.4): 3.0644503
• Log P: 3.0644503
• Molar Refractivity: 72.6843 cm^3
• Polarizability: 28.90133 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.794

Product Information

• Purity: 95%