4,6-dichloro-2-(methylsulfanyl)-5-nitropyrimidine

• ChemBase ID: 54059
• Molecular Formular: C5H3Cl2N3O2S
• Molecular Mass: 240.06722
• Monoisotopic Mass: 238.93230271
• SMILES: n1c(nc(c(c1Cl)[N+](=O)[O-])Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3
• InChIKey: GHAWBARMICSLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)-5-nitropyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)-5-nitropyrimidine
• Synonyms: 4,6-Dichloro-2-methylsulfanyl-5-nitro-pyrimidine; 4,6-Dichloro-2-(methylthio)-5-nitropyrimidine

Database IDs

• CAS Number: 1979-96-0
• MDL Number: MFCD02323208
• PubChem SID: 162058822
• PubChem CID: 11345458

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9451666
• LogD (pH = 7.4): 2.9451666
• Log P: 2.9451666
• Molar Refractivity: 53.4799 cm^3
• Polarizability: 19.571384 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%