3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide

C12H16INS — CID 11958709

IUPAC3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2c(C)cc(C)cc21.[I-]
InChIInChI=1S/C12H16NS.HI/c1-5-13-10(4)14-12-9(3)6-8(2)7-11(12)13;/h6-7H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyJMWLVRGYKGOHDR-UHFFFAOYSA-M
MW333.24 g/mol
LogP0.14
Rot. Bonds1

About 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide

3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide (PubChem CID 11958709) has the molecular formula C12H16INS and a molecular weight of 333.24 g/mol. Its IUPAC name is 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide
PubChem CID11958709
Molecular FormulaC12H16INS
Molecular Weight333.24 g/mol
Exact Mass333.00
IUPAC Name3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide
SMILESCC[n+]1c(C)sc2c(C)cc(C)cc21.[I-]
InChIInChI=1S/C12H16NS.HI/c1-5-13-10(4)14-12-9(3)6-8(2)7-11(12)13;/h6-7H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyJMWLVRGYKGOHDR-UHFFFAOYSA-M
XLogP0.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 50.14
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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Related Compounds

5,7-Dimethyl-1,3-benzothiazol-2-amine
CID 2049896
Benzothiazole, 2,5-dimethyl-
CID 7227
2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine iodide
CID 2849359
Styryl 7
CID 1549069
Benzothiazolium, 3-ethyl-2-methyl-, iodide (1:1)
CID 2729630
benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt
CID 103345
2-Methyl-3-propylbenzothiazolium iodide
CID 13266788
Benzothiazole, 2-methyl-5-(trifluoromethyl)-
CID 67857
3-(2,5,7-Trimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
CID 3108947
Benzothiazolium, 3-ethyl-2,6-dimethyl-, iodide (1:1)
CID 79188
3-Benzyl-2-methyl-1,3-benzothiazol-3-ium
CID 4126787
2-(4-(Dimethylamino)styryl)-3-methylbenzo(d)thiazol-3-ium
CID 5473542

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide (CID 11958709) is 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide is CC[n+]1c(C)sc2c(C)cc(C)cc21.[I-].
What is the InChIKey of 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is JMWLVRGYKGOHDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NS.HI/c1-5-13-10(4)14-12-9(3)6-8(2)7-11(12)13;/h6-7H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide?
3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 333.24 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,5,7-trimethyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 11958709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).