2-(phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 243532
• Molecular Formular: C13H14OS
• Molecular Mass: 218.31466
• Monoisotopic Mass: 218.07653607
• SMILES: C1(=C(C=O)CCCC1)Sc1ccccc1
• Canonical SMILES: O=CC1=C(CCCC1)Sc1ccccc1
• InChI: InChI=1S/C13H14OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h1-3,7-8,10H,4-6,9H2
• InChIKey: OJICQHXFPNCRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-(phenylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• Synonyms: 2-(phenylthio)cyclohex-1-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD06378265
• PubChem SID: 164299442
• PubChem CID: 2526121

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0335805
• LogD (pH = 7.4): 3.0335805
• Log P: 3.0335805
• Molar Refractivity: 66.5459 cm^3
• Polarizability: 25.386793 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.941

Product Information

• Purity: 95%