6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide

C8H7ClINS — CID 86217940

IUPAC6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide
SMILESC[n+]1scc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C8H7ClNS.HI/c1-10-8-4-7(9)3-2-6(8)5-11-10;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyGBOLZQDCJCRAMN-UHFFFAOYSA-M
MW311.58 g/mol
LogP-0.62
Rot. Bonds

About 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide

6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide (PubChem CID 86217940) has the molecular formula C8H7ClINS and a molecular weight of 311.58 g/mol. Its IUPAC name is 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide.

Molecular Properties

Compound Name6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide
PubChem CID86217940
Molecular FormulaC8H7ClINS
Molecular Weight311.58 g/mol
Exact Mass310.90
IUPAC Name6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide
SMILESC[n+]1scc2ccc(Cl)cc21.[I-]
InChIInChI=1S/C8H7ClNS.HI/c1-10-8-4-7(9)3-2-6(8)5-11-10;/h2-5H,1H3;1H/q+1;/p-1
InChIKeyGBOLZQDCJCRAMN-UHFFFAOYSA-M
XLogP-0.62
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.58
LogP ≤ 5-0.62
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 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide?
The IUPAC name of 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide (CID 86217940) is 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide.
What is the SMILES notation for 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide?
The canonical SMILES for 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide is C[n+]1scc2ccc(Cl)cc21.[I-].
What is the InChIKey of 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide?
The InChIKey is GBOLZQDCJCRAMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7ClNS.HI/c1-10-8-4-7(9)3-2-6(8)5-11-10;/h2-5H,1H3;1H/q+1;/p-1.
What are the key properties of 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide?
6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide has a molecular weight of 311.58 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-2,1-benzothiazol-1-ium iodide is sourced from PubChem (CID 86217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).