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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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).