methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 27648
• 分子式: C12H13NO2S2
• 平均质量: 267.36712
• 单一同位素质量: 267.03877066
• SMILES: c1(c(sc2c1CCC(C2)C)N=C=S)C(=O)OC
• Canonical SMILES: S=C=Nc1sc2c(c1C(=O)OC)CCC(C2)C
• InChI: InChI=1S/C12H13NO2S2/c1-7-3-4-8-9(5-7)17-11(13-6-16)10(8)12(14)15-2/h7H,3-5H2,1-2H3
• InChIKey: HMLSGWSAVOKQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-isothiocyanato-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

登记号

• MDL号: MFCD03945145
• PubChem SID: 160990955
• PubChem CID: 4635987

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8166986
• LogD (pH = 7.4): 4.8166986
• Log P: 4.8166986
• 摩尔折射率: 73.3808 cm^3
• 极化性: 27.463099 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false