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

C8H8INS — CID 2735081

IUPAC3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
InChIKeySGYIRNXZLWJMCR-UHFFFAOYSA-M
MW277.13 g/mol
LogP-1.27
Rot. Bonds

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

3-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 2735081) has the molecular formula C8H8INS and a molecular weight of 277.13 g/mol. Its IUPAC name is 3-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID2735081
Molecular FormulaC8H8INS
Molecular Weight277.13 g/mol
Exact Mass276.94
IUPAC Name3-methyl-1,3-benzothiazol-3-ium iodide
SMILESC[n+]1csc2ccccc21.[I-]
InChIInChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1
InChIKeySGYIRNXZLWJMCR-UHFFFAOYSA-M
XLogP-1.27
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 5-1.27
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-methyl-1,3-benzothiazol-3-ium iodide (CID 2735081) is 3-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-methyl-1,3-benzothiazol-3-ium iodide is C[n+]1csc2ccccc21.[I-].
What is the InChIKey of 3-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is SGYIRNXZLWJMCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8NS.HI/c1-9-6-10-8-5-3-2-4-7(8)9;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-1,3-benzothiazol-3-ium iodide?
3-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 277.13 g/mol, XLogP of -1.27, 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 iodide is sourced from PubChem (CID 2735081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).