基本情報
- 標準SMILES
COC(=O)c1ccc(C)c(SC(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1- InChIKey
MFDPVINTSGUPRV-UHFFFAOYSA-N- 分子式
- C24H28O3S
- 平均分子量
- 396.5 g/mol
- 単同位体質量
- 396.17591576
名称と識別子
- 優先名称
- Methyl 4-methyl-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphtoylthio)benzoate
- IUPAC
- methyl 4-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)sulfanylbenzoate
名称と別名
MFDPVINTSGUPRV-UHFFFAOYSA-NDTXSID801115818methyl 4-methyl-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphtoylthio)benzoate104224-51-3methyl 4-methyl-3-(5, 6, 7, 8-tetrahydro-5, 5, 8, 8-tetramethyl-2-naphtoylthio)-benzoatemethyl 4-methyl-3-(5, 6, 7, 8-tetrahydro-5, 5, 8, 8-tetramethyl-2-naphtoylthio)benzoatemethyl 4-methyl-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphtoylthio)-benzoateMethyl 4-methyl-3-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)sulfanyl]benzoateMethyl 4-methyl-3-[[(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]thio]benzoate
データベース識別子
- CAS
104224-51-3- PubChem CID
- 13633563
- DTXSID
DTXSID801115818
物性
構造計算による物性
- XLogP
- 7.2
- 極性表面積
- 68.7 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 597
関連反応
6 件
関連ノート
読み込み中…