1-ethyl-2H-1,3-benzothiazole;hydroiodide

C9H12INS — CID 173398536

IUPAC1-ethyl-2H-1,3-benzothiazole;hydroiodide
SMILESCCS1=c2ccccc2=NC1.I
InChIInChI=1S/C9H11NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-6H,2,7H2,1H3;1H
InChIKeyLSWUPXZQSQXZHI-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.43
Rot. Bonds1

About 1-ethyl-2H-1,3-benzothiazole;hydroiodide

1-ethyl-2H-1,3-benzothiazole;hydroiodide (PubChem CID 173398536) has the molecular formula C9H12INS and a molecular weight of 293.17 g/mol. Its IUPAC name is 1-ethyl-2H-1,3-benzothiazole;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2H-1,3-benzothiazole;hydroiodide
PubChem CID173398536
Molecular FormulaC9H12INS
Molecular Weight293.17 g/mol
Exact Mass292.97
IUPAC Name1-ethyl-2H-1,3-benzothiazole;hydroiodide
SMILESCCS1=c2ccccc2=NC1.I
InChIInChI=1S/C9H11NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-6H,2,7H2,1H3;1H
InChIKeyLSWUPXZQSQXZHI-UHFFFAOYSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-1,3-benzothiazole;hydroiodide?
The IUPAC name of 1-ethyl-2H-1,3-benzothiazole;hydroiodide (CID 173398536) is 1-ethyl-2H-1,3-benzothiazole;hydroiodide.
What is the SMILES notation for 1-ethyl-2H-1,3-benzothiazole;hydroiodide?
The canonical SMILES for 1-ethyl-2H-1,3-benzothiazole;hydroiodide is CCS1=c2ccccc2=NC1.I.
What is the InChIKey of 1-ethyl-2H-1,3-benzothiazole;hydroiodide?
The InChIKey is LSWUPXZQSQXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-6H,2,7H2,1H3;1H.
What are the key properties of 1-ethyl-2H-1,3-benzothiazole;hydroiodide?
1-ethyl-2H-1,3-benzothiazole;hydroiodide has a molecular weight of 293.17 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-1,3-benzothiazole;hydroiodide is sourced from PubChem (CID 173398536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).