ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate

C8H14N2O2S — CID 5130297

IUPACethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCCOC(=O)N1CCN=C1SCC
InChIInChI=1S/C8H14N2O2S/c1-3-12-8(11)10-6-5-9-7(10)13-4-2/h3-6H2,1-2H3
InChIKeyPTDVHWBDELVRPC-UHFFFAOYSA-N
MW202.28 g/mol
LogP1.57
Rot. Bonds2

About ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate

ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate (PubChem CID 5130297) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate
PubChem CID5130297
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Nameethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate
SMILESCCOC(=O)N1CCN=C1SCC
InChIInChI=1S/C8H14N2O2S/c1-3-12-8(11)10-6-5-9-7(10)13-4-2/h3-6H2,1-2H3
InChIKeyPTDVHWBDELVRPC-UHFFFAOYSA-N
XLogP1.57
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate (CID 5130297) is ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate is CCOC(=O)N1CCN=C1SCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is PTDVHWBDELVRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-12-8(11)10-6-5-9-7(10)13-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate?
ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 202.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 5130297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).