1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium

C12H12NS2+ — CID 840704

IUPAC1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium
SMILESCC[n+]1c(C)sc2sc3ccccc3c21
InChIInChI=1S/C12H12NS2/c1-3-13-8(2)14-12-11(13)9-6-4-5-7-10(9)15-12/h4-7H,3H2,1-2H3/q+1
InChIKeyMTYYUCFRPWZORP-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.73
Rot. Bonds1

About 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium

1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium (PubChem CID 840704) has the molecular formula C12H12NS2+ and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium
PubChem CID840704
Molecular FormulaC12H12NS2+
Molecular Weight234.37 g/mol
Exact Mass234.04
IUPAC Name1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium
SMILESCC[n+]1c(C)sc2sc3ccccc3c21
InChIInChI=1S/C12H12NS2/c1-3-13-8(2)14-12-11(13)9-6-4-5-7-10(9)15-12/h4-7H,3H2,1-2H3/q+1
InChIKeyMTYYUCFRPWZORP-UHFFFAOYSA-N
XLogP3.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-[1]benzothiolo[3,2-d][1,3]thiazole
CID 645523
2,3-Dimethylthieno[2,3-g][1,3]benzothiazol-3-ium
CID 16188858
3-Benzyl-2-methyl-1,3-benzothiazol-3-ium
CID 4126787
3-Ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium iodide
CID 16195072
3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide
CID 12792846
1-ethyl-2-[(1-ethyl[1]benzothieno[3,2-d][1,3]thiazol-2(1H)-ylidene)methyl]quinolinium
CID 5756566
1,2-Dimethylthieno[3,2-e][1,3]benzothiazol-1-ium iodide
CID 16188342
2-Methyl[1]benzothieno[2,3-d][1,3]thiazole
CID 775705
1-Ethyl-2-methyl-benzo[4,5]thieno[3,2-d]thiazol-1-ium
CID 16187054
2-Methyl-3-(2-phenylethyl)-1,3-benzothiazol-3-ium
CID 53315225
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-7-methyl-1,3-benzothiazole
CID 58601230
3-(2-Methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonate
CID 2783633

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium?
The IUPAC name of 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium (CID 840704) is 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium.
What is the SMILES notation for 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium?
The canonical SMILES for 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium is CC[n+]1c(C)sc2sc3ccccc3c21.
What is the InChIKey of 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium?
The InChIKey is MTYYUCFRPWZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NS2/c1-3-13-8(2)14-12-11(13)9-6-4-5-7-10(9)15-12/h4-7H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium?
1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium has a molecular weight of 234.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-[1]benzothiolo[3,2-d][1,3]thiazol-1-ium is sourced from PubChem (CID 840704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).