1,3,5-triazine-2,4,6-trithiol amine

• ChemBase编号: 108613
• 分子式: C3H6N4S3
• 平均质量: 194.30154
• 单一同位素质量: 193.97545921
• SMILES: N.Sc1nc(S)nc(S)n1
• Canonical SMILES: Sc1nc(S)nc(n1)S.N
• InChI: InChI=1S/C3H3N3S3.H3N/c7-1-4-2(8)6-3(9)5-1;/h(H3,4,5,6,7,8,9);1H3
• InChIKey: AHKAKTYQBHVEGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-triazine-2,4,6-trithiol amine
• IUPAC传统名: trithiocyanuric acid amine
• 别名: AMMONIUM THIONURATE

登记号

• PubChem SID: 162106204
• PubChem CID: 19105671

理论计算性质

• Acid pKa: 7.967522
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1702888
• LogD (pH = 7.4): 2.068555
• Log P: 2.1717117
• 摩尔折射率: 46.389 cm^3
• 极化性: 16.916624 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208071

MP Biomedicals Rare Chemical collection