3-chloro-N-[2-(methylsulfanyl)phenyl]propanamide

• ChemBase ID: 28230
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: N(C(=O)CCCl)c1c(SC)cccc1
• Canonical SMILES: ClCCC(=O)Nc1ccccc1SC
• InChI: InChI=1S/C10H12ClNOS/c1-14-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: GVBUGAFESKFYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(methylsulfanyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-(methylsulfanyl)phenyl]propanamide
• Synonyms: 3-Chloro-N-[2-(methylthio)phenyl]propanamide

Database IDs

• CAS Number: 6397-38-2
• MDL Number: MFCD08569888
• PubChem SID: 160991537
• PubChem CID: 17126928

CALCULATED PROPERTIES

• Acid pKa: 13.107735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.61353
• LogD (pH = 7.4): 2.613529
• Log P: 2.61353
• Molar Refractivity: 63.1325 cm^3
• Polarizability: 23.760555 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%