Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看![3,4-dihydro-6-(1,1-dimethylethyl)-8-iodospiro-[2H-1,3-benzoxazine-2,4'-tetrahydrothiopyran] 分子结构式](/api/mol/12857899/svg/360x280.svg)
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)c1cc(I)c2c(c1)CNC1(CCSCC1)O2
- InChIKey
- BEQSHWYNMNGHIA-UHFFFAOYSA-N
- 分子式
- C16H22INOS
- 平均分子量
- 403.3 g/mol
- 单同位素质量
- 403.04668
COMPUTED
结构计算性质
- XLogP
- 4.5
- 极性表面积
- 46.6 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 1
- 重原子
- 20
- 形式电荷
- 0
- 复杂度
- 351
ALIASES
名称与别名
CHEMBL345140SCHEMBL11658780BEQSHWYNMNGHIA-UHFFFAOYSA-N3,4-dihydro-6-(1,1-dimethylethyl)-8-iodospiro-[2H-1,3-benzoxazine-2,4'-tetrahydrothiopyran]3,4-dihydro-6-(1,1-dimethylethyl)-8-iodospiro[2H-1,3-benzoxazine-2,4'-tetrahydrothiopyran]
REACTIONS
