4-chloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile

• ChemBase ID: 180151
• Molecular Formular: C6H4ClN3S
• Molecular Mass: 185.63406
• Monoisotopic Mass: 184.98144582
• SMILES: n1c(c(C#N)cnc1SC)Cl
• Canonical SMILES: CSc1ncc(c(n1)Cl)C#N
• InChI: InChI=1S/C6H4ClN3S/c1-11-6-9-3-4(2-8)5(7)10-6/h3H,1H3
• InChIKey: IGIRTCCCRNZFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrimidine-5-carbonitrile
• Synonyms: 4-Chloro-2-(methylthio)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 33089-15-5
• MDL Number: MFCD00507261
• PubChem SID: 164236061
• PubChem CID: 13114183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0370567
• LogD (pH = 7.4): 2.0370567
• Log P: 2.0370567
• Molar Refractivity: 47.0149 cm^3
• Polarizability: 17.302916 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%