ethyl 2-[(4-chlorophenyl)sulfanyl]acetate

• ChemBase ID: 82376
• Molecular Formular: C10H11ClO2S
• Molecular Mass: 230.71114
• Monoisotopic Mass: 230.01682827
• SMILES: S(c1ccc(cc1)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO2S/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3
• InChIKey: ZXXZYFJTEHVGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)sulfanyl]acetate
• Synonyms: Ethyl 2-[(4-chlorophenyl)thio]acetate

Database IDs

• CAS Number: 52377-68-1
• MDL Number: MFCD01763828
• PubChem SID: 162069495
• PubChem CID: 257604

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.874859
• LogD (pH = 7.4): 2.874859
• Log P: 2.874859
• Molar Refractivity: 59.3716 cm^3
• Polarizability: 23.382957 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant