四氢-(2H)-1,4-硫氮杂革-5-酮 | 2896-98-2
中文名称:
四氢-(2H)-1,4-硫氮杂革-5-酮
英文名称:
1,4-Thiazepan-5-one
CAS No.:
2896-98-2
分子式:
C5 H9 NOS
分子量:
131.1961
名称和标识符
MDL
MFCD11111966
InChIKey
YBUWZZKYXPWDGO-UHFFFAOYSA-N
Inchi
1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
SMILES
S1C([H])([H])C([H])([H])C(N([H])C([H])([H])C1([H])[H])=O
别名信息
- 英文别名 -
1,4-Thiazepin-5(2H)-one,tetrahydro-
tetrahydro-(2H)-1,4-thiazepin-5-one
Tetrahydro-1,4-thiazepan-5-one
1,4-Thiazepan-5-one
1,4-Thiazepin-5(2H)-one, tetrahydro-
NSC144313
hexahydro-1,4-thiazepin-5-one
YBUWZZKYXPWDGO-UHFFFAOYSA-N
AK176776
Tetrahydro-1,4-thiazepan-5-one, AldrichCPR
Z2146654355
2896-98-2
Z1198315286
F2147-1376
1,4-thiazepan-5-one
DS-9195
CS-0045647
NSC-144313
EN300-152333
W16383
[1,4]Thiazepan-5-one
FT-0686113
A898335
J-524853
MFCD11111966
AKOS006306167
DTXSID40301568
SY153540
SCHEMBL4240098
物化性质
实验特性
LogP
0.56830
PSA
54.40000
折射率
1.509
沸点
347.4°C at 760 mmHg
闪点
163.9°C
密度
1.129
计算特性
精确分子量
131.04000
氢键供体数量
1
氢键受体数量
2
可旋转化学键数量
0
同位素质量
131.04
重原子数量
8
复杂度
94.4
同位素原子数量
0
确定原子立构中心数量
0
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
-0.1
拓扑分子极性表面积
54.4
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