11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 113757
• 分子式: C12H12N2OS2
• 平均质量: 264.36648
• 单一同位素质量: 264.03910501
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
• InChIKey: SRKGQOMPUYHFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 5-Allyl-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one; 3-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• CAS号: 113520-01-7
• MDL号: MFCD00484384
• PubChem SID: 162100131
• PubChem CID: 823238

理论计算性质

• Acid pKa: 6.3943825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7545278
• LogD (pH = 7.4): 2.9936614
• Log P: 3.8018408
• 摩尔折射率: 73.8026 cm^3
• 极化性: 26.687258 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.415
• 疏水性(logP): 2.928

产品相关信息

• 纯度: 95%; 95+%