3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide

C12H17BrNS+ — CID 126959540

IUPAC3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
SMILESBr.Cc1sc2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C12H16NS.BrH/c1-9-13(12(2,3)4)10-7-5-6-8-11(10)14-9;/h5-8H,1-4H3;1H/q+1;
InChIKeyNKSLZDMJHLFZTB-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.83
Rot. Bonds

About 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide

3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide (PubChem CID 126959540) has the molecular formula C12H17BrNS+ and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide.

Molecular Properties

Compound Name3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
PubChem CID126959540
Molecular FormulaC12H17BrNS+
Molecular Weight287.25 g/mol
Exact Mass286.03
IUPAC Name3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide
SMILESBr.Cc1sc2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C12H16NS.BrH/c1-9-13(12(2,3)4)10-7-5-6-8-11(10)14-9;/h5-8H,1-4H3;1H/q+1;
InChIKeyNKSLZDMJHLFZTB-UHFFFAOYSA-N
XLogP3.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.83
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

2,3-dimethyl-1,3-benzothiazol-3-ium;hydroiodide
CID 126959882
2-methyl-3-oxido-1,3-benzothiazol-3-ium
CID 13285743
2-methyl-3-phenyl-1,3-benzothiazol-3-ium chloride
CID 159728385
2,3-dimethyl-1,3-benzothiazol-3-ium;hydrogen sulfate
CID 12725856
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propan-1-ol iodide
CID 45379286
phenothiazin-10-ium 10-oxide
CID 91112491
3-(6-iodohexyl)-2-methyl-1,3-benzothiazol-3-ium iodide
CID 170900412
2-(fluoromethyl)-3-methyl-1,3-benzothiazol-3-ium tetrafluoroborate
CID 13436005
2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium
CID 4063051
ethane;S-[2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethyl] ethanethioate
CID 143781424
N,N-dimethyl-1-[3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propyl]pyridin-1-ium-4-amine
CID 102531222
3-methyl-2-methylsulfonyl-1,3-benzothiazol-3-ium
CID 66648437

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide?
The IUPAC name of 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide (CID 126959540) is 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide.
What is the SMILES notation for 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide?
The canonical SMILES for 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide is Br.Cc1sc2ccccc2[n+]1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide?
The InChIKey is NKSLZDMJHLFZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NS.BrH/c1-9-13(12(2,3)4)10-7-5-6-8-11(10)14-9;/h5-8H,1-4H3;1H/q+1;.
What are the key properties of 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide?
3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide has a molecular weight of 287.25 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methyl-1,3-benzothiazol-3-ium;hydrobromide is sourced from PubChem (CID 126959540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).