4-Methylsulfanylpteridine
[CAS# 6966-78-5]

Identification

• Name: 4-Methylsulfanylpteridine
• Synonyms: 4-(Methylthio)Pteridine; Nsc68114
• Molecular Formula: C₇H₆N₄S
• Molecular Weight: 178.21
• CAS Registry Number: 6966-78-5
• SMILES: C2=CN=C1C(=NC=NC1=N2)SC
• InChI: 1S/C7H6N4S/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3
• InChIKey: XKENOTHGZDIXRS-UHFFFAOYSA-N

Properties

• Density: 1.413g/cm³ (Cal.)
• Boiling point: 344.081°C at 760 mmHg (Cal.)
• Flash point: 161.895°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493