2-(pyrimidin-2-yldisulfanyl)pyrimidine

• ChemBase ID: 86245
• Molecular Formular: C8H6N4S2
• Molecular Mass: 222.29004
• Monoisotopic Mass: 222.00338821
• SMILES: n1cccnc1SSc1ncccn1
• Canonical SMILES: c1cnc(nc1)SSc1ncccn1
• InChI: InChI=1S/C8H6N4S2/c1-3-9-7(10-4-1)13-14-8-11-5-2-6-12-8/h1-6H
• InChIKey: LJINHMVNIBCANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yldisulfanyl)pyrimidine
• IUPAC Traditional name: 2-(pyrimidin-2-yldisulfanyl)pyrimidine
• Synonyms: Dipyrimidin-2-yl disulphide

Database IDs

• CAS Number: 15718-46-4
• MDL Number: MFCD00816778
• PubChem SID: 162073361
• PubChem CID: 267441

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.084284
• LogD (pH = 7.4): 2.0842962
• Log P: 2.0842962
• Molar Refractivity: 55.6808 cm^3
• Polarizability: 22.53261 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Harmful