1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide

C13H13INS+ — CID 126959698

IUPAC1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
SMILESCc1sc2ccc3ccccc3c2[n+]1C.I
InChIInChI=1S/C13H12NS.HI/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;/h3-8H,1-2H3;1H/q+1;
InChIKeyXWKUOAHFKGMBSY-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.81
Rot. Bonds

About 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide

1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide (PubChem CID 126959698) has the molecular formula C13H13INS+ and a molecular weight of 342.23 g/mol. Its IUPAC name is 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide.

Molecular Properties

Compound Name1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
PubChem CID126959698
Molecular FormulaC13H13INS+
Molecular Weight342.23 g/mol
Exact Mass341.98
IUPAC Name1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
SMILESCc1sc2ccc3ccccc3c2[n+]1C.I
InChIInChI=1S/C13H12NS.HI/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;/h3-8H,1-2H3;1H/q+1;
InChIKeyXWKUOAHFKGMBSY-UHFFFAOYSA-N
XLogP3.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(Z)-2-methylsulfanylbut-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6914374
1-methyl-2-(1-phenylpyridin-1-ium-4-yl)benzo[e][1,3]benzothiazol-1-ium
CID 164517966
1-methyl-2-[(E)-2-(2-methyl-1H-indol-3-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 6912105
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-1-methylbenzo[e][1,3]benzothiazol-1-ium
CID 21119115
ethane;1-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
CID 91108498
2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-N,N-dimethylethenamine
CID 4529269
2-methylbenzo[e][1]benzothiole
CID 13101461
1-methyl-2-[2-methyl-3-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 54544764
1-methyl-2-[5-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)penta-2,4-dienylidene]benzo[e][1,3]benzothiazole
CID 76639599
iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
CID 159400609
(2Z)-1-methyl-2-[(Z)-3-(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)-2-phenylprop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6335732

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide?
The IUPAC name of 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide (CID 126959698) is 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide.
What is the SMILES notation for 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide?
The canonical SMILES for 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide is Cc1sc2ccc3ccccc3c2[n+]1C.I.
What is the InChIKey of 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide?
The InChIKey is XWKUOAHFKGMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12NS.HI/c1-9-14(2)13-11-6-4-3-5-10(11)7-8-12(13)15-9;/h3-8H,1-2H3;1H/q+1;.
What are the key properties of 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide?
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide has a molecular weight of 342.23 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide is sourced from PubChem (CID 126959698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).