ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate

C8H12N2O2S — CID 81334553

IUPACethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate
SMILESCCOC(=O)Cn1cc(C)[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-3-12-7(11)5-10-4-6(2)9-8(10)13/h4H,3,5H2,1-2H3,(H,9,13)
InChIKeyXUHRJGNNWQTBPB-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.42
Rot. Bonds3

About ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate

ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate (PubChem CID 81334553) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate
PubChem CID81334553
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nameethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate
SMILESCCOC(=O)Cn1cc(C)[nH]c1=S
InChIInChI=1S/C8H12N2O2S/c1-3-12-7(11)5-10-4-6(2)9-8(10)13/h4H,3,5H2,1-2H3,(H,9,13)
InChIKeyXUHRJGNNWQTBPB-UHFFFAOYSA-N
XLogP1.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.42
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 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The IUPAC name of ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate (CID 81334553) is ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate is CCOC(=O)Cn1cc(C)[nH]c1=S.
What is the InChIKey of ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
The InChIKey is XUHRJGNNWQTBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-12-7(11)5-10-4-6(2)9-8(10)13/h4H,3,5H2,1-2H3,(H,9,13).
What are the key properties of ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate?
ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate has a molecular weight of 200.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)acetate is sourced from PubChem (CID 81334553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).