2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde

• ChemBase ID: 81394
• Molecular Formular: C11H7ClOS2
• Molecular Mass: 254.75568
• Monoisotopic Mass: 253.96268452
• SMILES: s1ccc(c1Sc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1ccsc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClOS2/c12-9-1-3-10(4-2-9)15-11-8(7-13)5-6-14-11/h1-7H
• InChIKey: BUOYQFNEKJFCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
• Synonyms: 2-(4-Chlorophenylthio)thiophene-3-carboxaldehyde

Database IDs

• CAS Number: 306935-23-9
• MDL Number: MFCD00204139
• PubChem SID: 162068513
• PubChem CID: 2735810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.42498
• LogD (pH = 7.4): 4.42498
• Log P: 4.42498
• Molar Refractivity: 66.3966 cm^3
• Polarizability: 25.411894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°C

Safety Information

• Storage Warning: Irritant