N-cyano-N-methyl-3-(methylsulfanyl)aniline

• ChemBase ID: 238792
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: C(#N)N(c1cc(SC)ccc1)C
• Canonical SMILES: N#CN(c1cccc(c1)SC)C
• InChI: InChI=1S/C9H10N2S/c1-11(7-10)8-4-3-5-9(6-8)12-2/h3-6H,1-2H3
• InChIKey: MSHIIKXFGRGEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyano-N-methyl-3-(methylsulfanyl)aniline
• IUPAC Traditional name: N-cyano-N-methyl-3-(methylsulfanyl)aniline
• Synonyms: N-cyano-N-methyl-3-(methylsulfanyl)aniline

Database IDs

• MDL Number: MFCD09833783
• PubChem SID: 164294702
• PubChem CID: 10654914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6900234
• LogD (pH = 7.4): 2.6900234
• Log P: 2.6900234
• Molar Refractivity: 54.2044 cm^3
• Polarizability: 19.868668 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%