2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate

C9H11NO4S2 — CID 12725856

IUPAC2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
SMILESCc1sc2ccccc2[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C9H10NS.H2O4S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-6H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyGETICZYAKZEVAK-UHFFFAOYSA-M
MW261.32 g/mol
LogP1.04
Rot. Bonds

About 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate

2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate (PubChem CID 12725856) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
PubChem CID12725856
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
SMILESCc1sc2ccccc2[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C9H10NS.H2O4S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-6H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyGETICZYAKZEVAK-UHFFFAOYSA-M
XLogP1.04
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2,3-dimethyl-1,3-benzothiazol-3-ium-6-sulfonic acid;4-methylbenzenesulfonate
CID 86585228
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium iodide
CID 66648436
2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
CID 21043322
bis(ethyl 2-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]propanoate);sulfate
CID 139649483
phenothiazin-10-ium 10-oxide
CID 91112491
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
2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate?
The IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate (CID 12725856) is 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate?
The canonical SMILES for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate is Cc1sc2ccccc2[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate?
The InChIKey is GETICZYAKZEVAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10NS.H2O4S/c1-7-10(2)8-5-3-4-6-9(8)11-7;1-5(2,3)4/h3-6H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate?
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate has a molecular weight of 261.32 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 12725856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).