ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate

C8H12N2O3S — CID 69139206

IUPACethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC1=NCCN1
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(12)6(11)5-14-8-9-3-4-10-8/h2-5H2,1H3,(H,9,10)
InChIKeyNHIWYMSTGKUCDK-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds4

About ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate

ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate (PubChem CID 69139206) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate
PubChem CID69139206
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Nameethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CSC1=NCCN1
InChIInChI=1S/C8H12N2O3S/c1-2-13-7(12)6(11)5-14-8-9-3-4-10-8/h2-5H2,1H3,(H,9,10)
InChIKeyNHIWYMSTGKUCDK-UHFFFAOYSA-N
XLogP-0.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate (CID 69139206) is ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate is CCOC(=O)C(=O)CSC1=NCCN1.
What is the InChIKey of ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate?
The InChIKey is NHIWYMSTGKUCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-2-13-7(12)6(11)5-14-8-9-3-4-10-8/h2-5H2,1H3,(H,9,10).
What are the key properties of ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate?
ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate has a molecular weight of 216.26 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-2-oxopropanoate is sourced from PubChem (CID 69139206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).