HCID11964898

(3-Trifluoromethylphenyl)thiocarbamic acid O-(6-hydroxymethyl-5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-6-ylmethyl)ester

O-[[6-(hydroxymethyl)-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-yl]methyl] N-[3-(trifluoromethyl)phenyl]carbamothioate

C21H20F3NO3S423.4 g/mol

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: O=C1c2ccccc2CCCC1(CO)COC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: RLUNJHYIFUZIFQ-UHFFFAOYSA-N
分子式: C21H20F3NO3S
平均分子量: 423.4 g/mol
单同位素质量: 423.11159916

COMPUTED

结构计算性质

已同步

XLogP: 5
极性表面积: 90.7 Å²
氢键供体: 2
氢键受体: 7
可旋转键: 5
重原子: 29
形式电荷: 0
复杂度: 600

ALIASES

名称与别名

共 2 条

(3-Trifluoromethylphenyl)thiocarbamic acid O-(6-hydroxymethyl-5-oxo-6,7,8,9-tetrahydro-5H-benzocyclohepten-6-ylmethyl)esterSCHEMBL1551480

REACTIONS

相关反应

2 条

HRID 307629 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

HRID 2265828 反应方程式

uspto-grants-2010_12 · 10.6084/m9.figshare.5104873.v1 · US07858613B2