{[3-(methylsulfanyl)phenyl]amino}carbonitrile

• ChemBase ID: 238907
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: C(#N)Nc1cc(SC)ccc1
• Canonical SMILES: N#CNc1cccc(c1)SC
• InChI: InChI=1S/C8H8N2S/c1-11-8-4-2-3-7(5-8)10-6-9/h2-5,10H,1H3
• InChIKey: UKQSFPATKCKZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(methylsulfanyl)phenyl]amino}carbonitrile
• IUPAC Traditional name: [3-(methylsulfanyl)phenyl]aminocarbonitrile
• Synonyms: {[3-(methylsulfanyl)phenyl]amino}carbonitrile

Database IDs

• MDL Number: MFCD00119033
• PubChem SID: 164294817
• PubChem CID: 10583156

CALCULATED PROPERTIES

• Acid pKa: 18.493496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0547576
• LogD (pH = 7.4): 2.0547576
• Log P: 2.0547576
• Molar Refractivity: 49.9696 cm^3
• Polarizability: 18.026169 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%