3-amino-4-(methylsulfanyl)benzonitrile

• ChemBase ID: 270628
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: N#Cc1cc(c(cc1)SC)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)SC
• InChI: InChI=1S/C8H8N2S/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
• InChIKey: MMMOLDWACARVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(methylsulfanyl)benzonitrile
• IUPAC Traditional name: 3-amino-4-(methylsulfanyl)benzonitrile
• Synonyms: 3-amino-4-(methylsulfanyl)benzonitrile

Database IDs

• MDL Number: MFCD12823601
• PubChem SID: 164326538
• PubChem CID: 50989335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6285063
• LogD (pH = 7.4): 1.6286316
• Log P: 1.6286331
• Molar Refractivity: 49.2389 cm^3
• Polarizability: 18.184252 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%