3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide

C13H12BrNS — CID 11098381

IUPAC3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide
SMILESCC[n+]1csc2c3ccccc3ccc21.[Br-]
InChIInChI=1S/C13H12NS.BrH/c1-2-14-9-15-13-11-6-4-3-5-10(11)7-8-12(13)14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyWUXJVTWMWYVNBU-UHFFFAOYSA-M
MW294.22 g/mol
LogP0.37
Rot. Bonds1

About 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide

3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide (PubChem CID 11098381) has the molecular formula C13H12BrNS and a molecular weight of 294.22 g/mol. Its IUPAC name is 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide.

Molecular Properties

Compound Name3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide
PubChem CID11098381
Molecular FormulaC13H12BrNS
Molecular Weight294.22 g/mol
Exact Mass292.99
IUPAC Name3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide
SMILESCC[n+]1csc2c3ccccc3ccc21.[Br-]
InChIInChI=1S/C13H12NS.BrH/c1-2-14-9-15-13-11-6-4-3-5-10(11)7-8-12(13)14;/h3-9H,2H2,1H3;1H/q+1;/p-1
InChIKeyWUXJVTWMWYVNBU-UHFFFAOYSA-M
XLogP0.37
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-methylbenzo[g][1,3]benzothiazol-3-ium chloride
CID 163329939
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium
CID 102508480
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid
CID 90179012
bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
10,21-diethyl-2,13-dithia-10,21-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 101071779
heptane;phenanthrene
CID 157482146
ethoxyethane;phenanthrene
CID 174652079
butane;chrysene;ethane
CID 143984277

Frequently Asked Questions

What is the IUPAC name of 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide?
The IUPAC name of 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide (CID 11098381) is 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide.
What is the SMILES notation for 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide?
The canonical SMILES for 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide is CC[n+]1csc2c3ccccc3ccc21.[Br-].
What is the InChIKey of 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide?
The InChIKey is WUXJVTWMWYVNBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12NS.BrH/c1-2-14-9-15-13-11-6-4-3-5-10(11)7-8-12(13)14;/h3-9H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide?
3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide has a molecular weight of 294.22 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbenzo[g][1,3]benzothiazol-3-ium bromide is sourced from PubChem (CID 11098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).