10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene-5-thiol

• ChemBase编号: 79633
• 分子式: C9H8N2O2S
• 平均质量: 208.23702
• 单一同位素质量: 208.03064851
• SMILES: n1c([nH]c2cc3c(cc12)OCCO3)S
• Canonical SMILES: Sc1nc2c([nH]1)cc1c(c2)OCCO1
• InChI: InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)
• InChIKey: PMTXBVARJFBMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene-5-thiol; 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene-5-thiol
• IUPAC传统名: 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,4,7-tetraene-5-thiol; 10,13-dioxa-4,6-diazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene-5-thiol
• 别名: 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol; 6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[1,2-d]imidazole-2-thiol

登记号

• CAS号: 81864-47-3
• MDL号: MFCD00114695
• PubChem SID: 162044396
• PubChem CID: 2775269

理论计算性质

• Acid pKa: 7.6354365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3765991
• LogD (pH = 7.4): 1.357162
• Log P: 1.5500937
• 摩尔折射率: 53.409 cm^3
• 极化性: 22.00797 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true