ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate

C7H10N2O2S — CID 129009855

IUPACethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate
SMILES[2H]C([2H])([2H])n1ccn(C(=O)OCC)c1=S
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3/i2D3
InChIKeyCFOYWRHIYXMDOT-BMSJAHLVSA-N
MW189.25 g/mol
LogP1.56
Rot. Bonds2

About ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate

ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate (PubChem CID 129009855) has the molecular formula C7H10N2O2S and a molecular weight of 189.25 g/mol. Its IUPAC name is ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate
PubChem CID129009855
Molecular FormulaC7H10N2O2S
Molecular Weight189.25 g/mol
Exact Mass189.07
IUPAC Nameethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate
SMILES[2H]C([2H])([2H])n1ccn(C(=O)OCC)c1=S
InChIInChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3/i2D3
InChIKeyCFOYWRHIYXMDOT-BMSJAHLVSA-N
XLogP1.56
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate?
The IUPAC name of ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate (CID 129009855) is ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate?
The canonical SMILES for ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate is [2H]C([2H])([2H])n1ccn(C(=O)OCC)c1=S.
What is the InChIKey of ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate?
The InChIKey is CFOYWRHIYXMDOT-BMSJAHLVSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3/i2D3.
What are the key properties of ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate?
ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate has a molecular weight of 189.25 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-sulfanylidene-3-(trideuteriomethyl)imidazole-1-carboxylate is sourced from PubChem (CID 129009855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).