CAS 92-35-3|2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,10,12-pentaen-5-yl}ethanol|2,7-Dimethylthiachromine-8-ethanol|THIOCHROME|2-{6,12-dimethyl-4-thia-2,7,11,...

基本信息

化学结构

分子式

C₁₂H₁₄N₄OS

分子量

262.33076

精确质量

262.08883209

电荷

InChI

InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3

InChIKey

GTQXMAIXVFLYKF-UHFFFAOYSA-N

Canonic Smiles

OCCc1sc2=Nc3c(Cn2c1C)cnc(n3)C

Isomeric Smiles

Cc1nc2c(Cn3c(C)c(CCO)sc3=N2)cn1

计算属性

JChem

Acid pKa

15.898696

质子受体

质子供体

LogD (pH = 5.5)

0.50672495

LogD (pH = 7.4)

0.5172654

Log P

0.5174015

摩尔折射率

77.0825

极化性

27.068338

极化表面积

61.61

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,10,12-pentaen-5-yl}ethanol 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethanol

别名

2,7-Dimethylthiachromine-8-ethanolTHIOCHROME硫色素Thiochrome2,7-二甲基硫杂色菌素-8-乙醇

IUPAC标准名

2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,10,12-pentaen-5-yl}ethan-1-ol 2-{6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),2,5,9,11-pentaen-5-yl}ethan-1-ol

名称和标识

数据登录号

CAS号

EC号

MDL号

PubChem SID

PubChem CID