3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide

C10H12INS — CID 2729630

IUPAC3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2ccccc21.[I-]
InChIInChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHWFCSPDBFXYFKY-UHFFFAOYSA-M
MW305.18 g/mol
LogP-0.48
Rot. Bonds1

About 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide

3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 2729630) has the molecular formula C10H12INS and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID2729630
Molecular FormulaC10H12INS
Molecular Weight305.18 g/mol
Exact Mass304.97
IUPAC Name3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2ccccc21.[I-]
InChIInChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHWFCSPDBFXYFKY-UHFFFAOYSA-M
XLogP-0.48
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 5-0.48
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-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide (CID 2729630) is 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide is CC[n+]1c(C)sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is HWFCSPDBFXYFKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 305.18 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 2729630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).