基本情報
- 標準SMILES
CC1SC(C)N2CCCC2S1- InChIKey
OJEOXDLLIADRBL-UHFFFAOYSA-N- 分子式
- C8H15NS2
- 平均分子量
- 189.3 g/mol
- 単同位体質量
- 189.06459183
名称と識別子
- 優先名称
- 4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2alpha,4alpha,8abeta)-
- IUPAC
- 2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine
名称と別名
4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-RefChem:5273964H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2alpha,4alpha,8abeta)-Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazineSCHEMBL10513129NS00124071Pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine2,4-dimethyltetrahydropyrrolo[2.1-d]-[1,3,5]-dithiazine
データベース識別子
- CAS
116505-60-3- PubChem CID
- 529068
- Nikkaji
- J583.542I
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 53.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 151
実験および物理化学的性質
Solubilityvery slightly
Boiling Point235.00 °C. @ 760.00 mm Hg
Melting Point130.00 °C. @ 760.00 mm Hg
Kovats Retention Index
1462；1462
1990
安全と法規制
危険有害性情報
Regulatory Information4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-: Does not have an individual approval but may be used under an appropriate group standard
法規制情報
Regulatory Information4H-Pyrrolo2,1-d-1,3,5-dithiazine, tetrahydro-2,4-dimethyl-, 2S-(2.alpha.,4.alpha.,8a.beta.)-: Does not have an individual approval but may be used under an appropriate group standard
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular
関連反応
1 件
関連ノート
読み込み中…