1-3-formylphenoxy-N,N-dimethylmethanethioamide

• ChemBase ID: 248130
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(=S)(Oc1cc(C=O)ccc1)N(C)C
• Canonical SMILES: O=Cc1cccc(c1)OC(=S)N(C)C
• InChI: InChI=1S/C10H11NO2S/c1-11(2)10(14)13-9-5-3-4-8(6-9)7-12/h3-7H,1-2H3
• InChIKey: MUYCLUPTJQTZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-3-formylphenoxy-N,N-dimethylmethanethioamide
• IUPAC Traditional name: 1-3-formylphenoxy-N,N-dimethylmethanethioamide
• Synonyms: 1-3-formylphenoxy-N,N-dimethylmethanethioamide

Database IDs

• PubChem SID: 164304040
• PubChem CID: 21806966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2966852
• LogD (pH = 7.4): 2.2966852
• Log P: 2.2966852
• Molar Refractivity: 60.2354 cm^3
• Polarizability: 23.005646 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.11

Product Information

• Purity: 95%