6-amino-1,3,5-triazine-2,4-dithiol

• ChemBase ID: 86918
• Molecular Formular: C3H4N4S2
• Molecular Mass: 160.22066
• Monoisotopic Mass: 159.98773815
• SMILES: n1c(nc(nc1S)N)S
• Canonical SMILES: Nc1nc(S)nc(n1)S
• InChI: InChI=1S/C3H4N4S2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)
• InChIKey: QQLZTRHXUSFZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3,5-triazine-2,4-dithiol
• IUPAC Traditional name: 6-amino-1,3,5-triazine-2,4-dithiol
• Synonyms: 6-amino-1,3,5-triazine-2,4-dithiol; 2-Amino-4,6-dimercapto-s-triazine; 2-Amino-1,3,5-triazine-4,6-dithiol; 2-氨基-1,3,5-三嗪-4,6-二硫醇

Database IDs

• CAS Number: 2770-75-4
• EC Number: 220-463-4
• MDL Number: MFCD00047346
• PubChem SID: 162074034
• PubChem CID: 2747564

CALCULATED PROPERTIES

• Acid pKa: 8.279069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2488762
• LogD (pH = 7.4): 1.1971786
• Log P: 1.2495785
• Molar Refractivity: 43.0796 cm^3
• Polarizability: 14.996449 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >360°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: TECH; tech. 90%