1-[(3-formylphenyl)sulfanyl]-N,N-dimethylformamide

• ChemBase ID: 248342
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(=O)(Sc1cc(C=O)ccc1)N(C)C
• Canonical SMILES: O=Cc1cccc(c1)SC(=O)N(C)C
• InChI: InChI=1S/C10H11NO2S/c1-11(2)10(13)14-9-5-3-4-8(6-9)7-12/h3-7H,1-2H3
• InChIKey: GPYGYQYUCJSPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-formylphenyl)sulfanyl]-N,N-dimethylformamide
• IUPAC Traditional name: 1-[(3-formylphenyl)sulfanyl]-N,N-dimethylformamide
• Synonyms: 1-[(3-formylphenyl)sulfanyl]-N,N-dimethylformamide

Database IDs

• PubChem SID: 164304252
• PubChem CID: 57301388

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8813702
• LogD (pH = 7.4): 1.8813702
• Log P: 1.8813702
• Molar Refractivity: 58.6878 cm^3
• Polarizability: 22.019909 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%