2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 246348
• Molecular Formular: C13H13ClOS
• Molecular Mass: 252.75972
• Monoisotopic Mass: 252.03756372
• SMILES: C1(=C(C=O)CCCC1)Sc1ccc(Cl)cc1
• Canonical SMILES: O=CC1=C(CCCC1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClOS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h5-9H,1-4H2
• InChIKey: VYJIPGQTUCMMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carbaldehyde
• Synonyms: 2-[(4-chlorophenyl)thio]cyclohex-1-ene-1-carbaldehyde

Database IDs

• MDL Number: MFCD06660815
• PubChem SID: 164302258
• PubChem CID: 4961933

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6376252
• LogD (pH = 7.4): 3.6376252
• Log P: 3.6376252
• Molar Refractivity: 71.3507 cm^3
• Polarizability: 27.227554 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%