ethyl N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate

• ChemBase编号: 83953
• 分子式: C5H7N3O2S2
• 平均质量: 205.25798
• 单一同位素质量: 204.99796848
• SMILES: s1c(n[nH]c1=S)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1n[nH]c(=S)s1
• InChI: InChI=1S/C5H7N3O2S2/c1-2-10-4(9)6-3-7-8-5(11)12-3/h2H2,1H3,(H,8,11)(H,6,7,9)
• InChIKey: OKJDHIGLNFMGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate
• IUPAC传统名: ethyl N-(5-sulfanylidene-4H-1,3,4-thiadiazol-2-yl)carbamate
• 别名: ethyl N-(5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamate

登记号

• MDL号: MFCD01764203
• PubChem SID: 162071069
• PubChem CID: 2781175

理论计算性质

• Acid pKa: 6.9742165
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7590848
• LogD (pH = 7.4): 1.3191581
• Log P: 1.7717626
• 摩尔折射率: 50.2648 cm^3
• 极化性: 19.591917 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true