3-chloro-N-[2-(phenylsulfanyl)ethyl]propanamide

• ChemBase ID: 39743
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: C(=O)(CCCl)NCCSc1ccccc1
• Canonical SMILES: ClCCC(=O)NCCSc1ccccc1
• InChI: InChI=1S/C11H14ClNOS/c12-7-6-11(14)13-8-9-15-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)
• InChIKey: JNVJIDRTXYBFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(phenylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-(phenylsulfanyl)ethyl]propanamide
• Synonyms: 3-Chloro-N-[2-(phenylsulfanyl)ethyl]propanamide

Database IDs

• CAS Number: 91131-29-2
• MDL Number: MFCD12025826
• PubChem SID: 161003050
• PubChem CID: 40147973

CALCULATED PROPERTIES

• Acid pKa: 14.211433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.137997
• LogD (pH = 7.4): 2.137997
• Log P: 2.137997
• Molar Refractivity: 65.8663 cm^3
• Polarizability: 25.607975 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%