2-(methylsulfanyl)pyrimidine-4-carbonitrile

• ChemBase ID: 70671
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: c1(nc(ccn1)C#N)SC
• Canonical SMILES: CSc1nccc(n1)C#N
• InChI: InChI=1S/C6H5N3S/c1-10-6-8-3-2-5(4-7)9-6/h2-3H,1H3
• InChIKey: HOMZHGIUBGGGEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidine-4-carbonitrile
• Synonyms: 2-(Methylthio)-4-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1124-75-0
• MDL Number: MFCD02683212
• PubChem SID: 162036384
• PubChem CID: 295777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5986851
• LogD (pH = 7.4): 1.5986851
• Log P: 1.5986851
• Molar Refractivity: 40.7768 cm^3
• Polarizability: 15.30332 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%