1-{[3-(chloromethyl)phenyl]sulfanyl}-N,N-dimethylformamide

• ChemBase ID: 236044
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: C(=O)(Sc1cc(CCl)ccc1)N(C)C
• Canonical SMILES: ClCc1cccc(c1)SC(=O)N(C)C
• InChI: InChI=1S/C10H12ClNOS/c1-12(2)10(13)14-9-5-3-4-8(6-9)7-11/h3-6H,7H2,1-2H3
• InChIKey: GNNGBUGMUNAQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(chloromethyl)phenyl]sulfanyl}-N,N-dimethylformamide
• IUPAC Traditional name: 1-{[3-(chloromethyl)phenyl]sulfanyl}-N,N-dimethylformamide
• Synonyms: 1-{[3-(chloromethyl)phenyl]sulfanyl}-N,N-dimethylformamide

Database IDs

• MDL Number: MFCD22196498
• PubChem SID: 164291954
• PubChem CID: 71755628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.75611
• LogD (pH = 7.4): 2.75611
• Log P: 2.75611
• Molar Refractivity: 61.9707 cm^3
• Polarizability: 23.784462 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%