3-methyl-1,3-benzothiazol-3-ium

C8H8NS+ — CID 22490

IUPAC3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21
InChIInChI=1S/C8H8NS/c1-9-6-10-8-5-3-2-4-7(8)9/h2-6H,1H3/q+1
InChIKeyUKJRKKQWBUZLPP-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.73
Rot. Bonds

About 3-methyl-1,3-benzothiazol-3-ium

3-methyl-1,3-benzothiazol-3-ium (PubChem CID 22490) has the molecular formula C8H8NS+ and a molecular weight of 150.23 g/mol. Its IUPAC name is 3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-1,3-benzothiazol-3-ium
PubChem CID22490
Molecular FormulaC8H8NS+
Molecular Weight150.23 g/mol
Exact Mass150.04
IUPAC Name3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1csc2ccccc21
InChIInChI=1S/C8H8NS/c1-9-6-10-8-5-3-2-4-7(8)9/h2-6H,1H3/q+1
InChIKeyUKJRKKQWBUZLPP-UHFFFAOYSA-N
XLogP1.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.73
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-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Sodium 2-mercaptobenzothiazole
CID 3714831
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
3,3'-Diethylthiatricarbocyanine iodide
CID 5702699
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-1,3-benzothiazol-3-ium (CID 22490) is 3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-1,3-benzothiazol-3-ium is C[n+]1csc2ccccc21.
What is the InChIKey of 3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is UKJRKKQWBUZLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NS/c1-9-6-10-8-5-3-2-4-7(8)9/h2-6H,1H3/q+1.
What are the key properties of 3-methyl-1,3-benzothiazol-3-ium?
3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 150.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 22490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).