pyrimidine-2,4-dithiol

• ChemBase ID: 102425
• Molecular Formular: C4H4N2S2
• Molecular Mass: 144.21796
• Monoisotopic Mass: 143.98159014
• SMILES: Sc1nc(S)ncc1
• Canonical SMILES: Sc1ccnc(n1)S
• InChI: InChI=1S/C4H4N2S2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
• InChIKey: ZEQIWKHCJWRNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4-dithiol
• IUPAC Traditional name: 2,4-dithiopyrimidine
• Synonyms: 2,4-Dimercaptopyrimidine; Dithiouracil; 2,4-DITHIOPYRIMIDINE

Database IDs

• CAS Number: 2001-93-6
• EC Number: 217-894-5
• PubChem SID: 162089940
• PubChem CID: 1712448

CALCULATED PROPERTIES

• Acid pKa: 6.939042
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4944596
• LogD (pH = 7.4): 0.96043795
• Log P: 1.5093933
• Molar Refractivity: 39.0014 cm^3
• Polarizability: 14.673913 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279-281°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101619

Crystalline