2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide

C9H11INS+ — CID 126959882

IUPAC2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
SMILESCc1sc2ccccc2[n+]1C.I
InChIInChI=1S/C9H10NS.HI/c1-7-10(2)8-5-3-4-6-9(8)11-7;/h3-6H,1-2H3;1H/q+1;
InChIKeyVZRIFNLQJXPRJI-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.65
Rot. Bonds

About 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide

2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide (PubChem CID 126959882) has the molecular formula C9H11INS+ and a molecular weight of 292.17 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide.

Molecular Properties

Compound Name2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
PubChem CID126959882
Molecular FormulaC9H11INS+
Molecular Weight292.17 g/mol
Exact Mass291.97
IUPAC Name2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
SMILESCc1sc2ccccc2[n+]1C.I
InChIInChI=1S/C9H10NS.HI/c1-7-10(2)8-5-3-4-6-9(8)11-7;/h3-6H,1-2H3;1H/q+1;
InChIKeyVZRIFNLQJXPRJI-UHFFFAOYSA-N
XLogP2.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.65
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

2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
6-methoxy-2,3-dimethyl-1,3-benzothiazol-3-ium iodide
CID 15374646
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
CID 126959540
1,2-dimethylbenzo[e][1,3]benzothiazol-1-ium;hydroiodide
CID 126959698
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
2-(chloromethyl)-3-methyl-1,3-benzothiazol-3-ium chloride
CID 72942601
2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
CID 21043322
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
CID 66648436
2-cyclopentyl-3-methyl-1,3-benzothiazol-3-ium
CID 11438516
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide?
The IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide (CID 126959882) is 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide.
What is the SMILES notation for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide?
The canonical SMILES for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide is Cc1sc2ccccc2[n+]1C.I.
What is the InChIKey of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide?
The InChIKey is VZRIFNLQJXPRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NS.HI/c1-7-10(2)8-5-3-4-6-9(8)11-7;/h3-6H,1-2H3;1H/q+1;.
What are the key properties of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide?
2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide has a molecular weight of 292.17 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide is sourced from PubChem (CID 126959882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).