ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate

C11H12N2O2S — CID 83417548

IUPACethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(=S)n(C)c12
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-5-4-6-8-9(7)13(2)11(16)12-8/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyXXQDAXUMEMRZAY-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.41
Rot. Bonds2

About ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate

ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate (PubChem CID 83417548) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
PubChem CID83417548
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]c(=S)n(C)c12
InChIInChI=1S/C11H12N2O2S/c1-3-15-10(14)7-5-4-6-8-9(7)13(2)11(16)12-8/h4-6H,3H2,1-2H3,(H,12,16)
InChIKeyXXQDAXUMEMRZAY-UHFFFAOYSA-N
XLogP2.41
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate (CID 83417548) is ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cccc2[nH]c(=S)n(C)c12.
What is the InChIKey of ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate?
The InChIKey is XXQDAXUMEMRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-3-15-10(14)7-5-4-6-8-9(7)13(2)11(16)12-8/h4-6H,3H2,1-2H3,(H,12,16).
What are the key properties of ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate?
ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-sulfanylidene-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 83417548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).