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,...

General Information

Structure

Molecular Formula

C₁₂H₁₄N₄OS

Molecular Mass

262.33076

Exact Mass

262.08883209

Charge

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

Calculated Properties

JChem

Acid pKa

15.898696

H Acceptors

H Donor

LogD (pH = 5.5)

0.50672495

LogD (pH = 7.4)

0.5172654

Log P

0.5174015

Molar Refractivity

77.0825

Polarizability

27.068338

Polar Surface Area

61.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

PubChem SID

PubChem CID