ethyl 3-[(4-chlorophenyl)sulfanyl]propanoate

• ChemBase ID: 85916
• Molecular Formular: C11H13ClO2S
• Molecular Mass: 244.73772
• Monoisotopic Mass: 244.03247834
• SMILES: O=C(CCSc1ccc(cc1)Cl)OCC
• Canonical SMILES: CCOC(=O)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO2S/c1-2-14-11(13)7-8-15-10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: BRFZXJHTDVXXFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-chlorophenyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 3-[(4-chlorophenyl)sulfanyl]propanoate
• Synonyms: ethyl 3-[(4-chlorophenyl)thio]propanoate

Database IDs

• MDL Number: MFCD00176975
• PubChem SID: 162073032
• PubChem CID: 2796782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3194277
• LogD (pH = 7.4): 3.3194277
• Log P: 3.3194277
• Molar Refractivity: 63.9726 cm^3
• Polarizability: 25.21696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true