1-ethyl-2H-1,3-benzothiazol-2-ylium iodide

C9H10INS — CID 88634789

IUPAC1-ethyl-2H-1,3-benzothiazol-2-ylium iodide
SMILESCCS1=c2ccccc2=N[CH+]1.[I-]
InChIInChI=1S/C9H10NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-7H,2H2,1H3;1H/q+1;/p-1
InChIKeyNMHYOJRMWHTHKG-UHFFFAOYSA-M
MW291.16 g/mol
LogP-1.02
Rot. Bonds1

About 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide

1-ethyl-2H-1,3-benzothiazol-2-ylium iodide (PubChem CID 88634789) has the molecular formula C9H10INS and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide.

Molecular Properties

Compound Name1-ethyl-2H-1,3-benzothiazol-2-ylium iodide
PubChem CID88634789
Molecular FormulaC9H10INS
Molecular Weight291.16 g/mol
Exact Mass290.96
IUPAC Name1-ethyl-2H-1,3-benzothiazol-2-ylium iodide
SMILESCCS1=c2ccccc2=N[CH+]1.[I-]
InChIInChI=1S/C9H10NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-7H,2H2,1H3;1H/q+1;/p-1
InChIKeyNMHYOJRMWHTHKG-UHFFFAOYSA-M
XLogP-1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
1-ethyl-2H-1,3-benzothiazole
CID 57149168
2-methylsulfanyl-2H-benzimidazole
CID 69823388
2-methyl-5-propylsulfanyl-2H-benzimidazole
CID 70618141
1-prop-2-enyl-2H-1,3-benzothiazole
CID 88222840
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
(5E)-4-ethyl-5-prop-2-enylidene-2H-1,3-thiazole
CID 123544736
2-Tert-butyl-2,7a-dihydro-1,3-benzothiazole
CID 156073643
2-Methyl-2-methylsulfanylbenzimidazole
CID 173117953
2-propylsulfanyl-2H-benzimidazole
CID 173201991
1-ethyl-2H-1,3-benzothiazole;hydroiodide
CID 173398536
2-(Prop-2-yn-1-ylthio)-2H-benzo[d]imidazole
CID 45077866

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide?
The IUPAC name of 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide (CID 88634789) is 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide.
What is the SMILES notation for 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide?
The canonical SMILES for 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide is CCS1=c2ccccc2=N[CH+]1.[I-].
What is the InChIKey of 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide?
The InChIKey is NMHYOJRMWHTHKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10NS.HI/c1-2-11-7-10-8-5-3-4-6-9(8)11;/h3-7H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2H-1,3-benzothiazol-2-ylium iodide?
1-ethyl-2H-1,3-benzothiazol-2-ylium iodide has a molecular weight of 291.16 g/mol, XLogP of -1.02, 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-benzothiazol-2-ylium iodide is sourced from PubChem (CID 88634789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).