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

• ChemBase ID: 253825
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: C(=O)(Nc1cc(SC)ccc1)C(Cl)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H12ClNOS/c1-7(11)10(13)12-8-4-3-5-9(6-8)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: MNUYFLFMKCNQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09942270
• PubChem SID: 164309735
• PubChem CID: 24703057

CALCULATED PROPERTIES

• Acid pKa: 13.16116
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9452813
• LogD (pH = 7.4): 2.9452806
• Log P: 2.9452813
• Molar Refractivity: 62.927 cm^3
• Polarizability: 23.760551 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.862

Product Information

• Purity: 95%