基本信息
- 标准SMILES
NC(CSS(=O)(=O)O)=NCC12CC3CC(CC(C3)C1)C2- InChIKey
PBIXEKKBTRACPD-UHFFFAOYSA-N- 分子式
- C13H22N2O3S2
- 平均分子量
- 318.5 g/mol
- 单同位素质量
- 318.10718456
名称与标识
- 首选名称
- Methanethiol, (N-1-adamantylmethyl)amidino-, hydrogen sulfate (ester)
- IUPAC
- 1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]adamantane
- 英文名
- Thiosulfuric acid hydrogen S-[2-[(adamantan-1-yl)methylamino]-2-iminoethyl] ester
- 分子式
- C13H22N2O3S2
- 分子量
- 318.46
名称与别名
40283-72-5NSC 187514BRN 2884121Methanethiol, (N-1-adamantylmethyl)amidino-, hydrogen sulfate (ester)S-((N-1-Adamantylmethylamidino)methyl) hydrogen thiosulfateDTXSID40193283Thiosulfuric acid (H2S2O3), S-(2-imino-2-((tricyclo(3.3.1.13,7)dec-1-ylmethyl)amino)ethyl) esterRefChem:352425DTXCID50115774Thiosulfuric acid (H2S2O3), S-(2-imino-2-((tricyclo(3.3.1.13,7)dec-1-ylmethyl)amino)ethyl) ester (9CI)NSC187514S-(2-((1-Adamantylmethyl)amino)-2-iminoethyl) hydrogen thiosulfate
展开更多名称
1-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]adamantaneThiosulfuric acid hydrogen S-[2-(1-adamantylmethylamino)-2-iminoethyl] esterThiosulfuric acid hydrogen S-[2-[(adamantan-1-yl)methylamino]-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-imino-2-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]ethyl] ester
STK376403AKOS005447842NSC-1875141-[[(2-sulfosulfanylethanimidoyl)amino]methyl]adamantaneThiosulfuric acid (H2S2O3),7]dec-1-ylmethyl)amino]ethyl] esterS-[(2Z)-2-{[(Adamantan-1-yl)methyl]imino}-2-aminoethyl] hydrogen sulfurothioateS-{2-imino-2-[(tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)amino]ethyl} hydrogen sulfurothioate
数据库标识
- CAS
40283-72-5- PubChem CID
- 64341
- DTXSID
DTXSID40193283- Nikkaji
- J41.687H
性质
结构计算性质
- XLogP
- 1.5
- 极性表面积
- 126 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 5
- 重原子
- 20
- 形式电荷
- 0
- 复杂度
- 469
物理化学性质
- 密度
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- 酸度系数(pKa)
- -4.67 · -4.67±0.30(Predicted)
相关反应
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