ethyl 3-oxobutanoate;1H-pyrimidine-2-thione

C10H14N2O3S — CID 174831862

IUPACethyl 3-oxobutanoate;1H-pyrimidine-2-thione
SMILESCCOC(=O)CC(C)=O.S=c1nccc[nH]1
InChIInChI=1S/C6H10O3.C4H4N2S/c1-3-9-6(8)4-5(2)7;7-4-5-2-1-3-6-4/h3-4H2,1-2H3;1-3H,(H,5,6,7)
InChIKeyHQAFMDWMVGOJCN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.67
Rot. Bonds3

About ethyl 3-oxobutanoate;1H-pyrimidine-2-thione

ethyl 3-oxobutanoate;1H-pyrimidine-2-thione (PubChem CID 174831862) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;1H-pyrimidine-2-thione.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;1H-pyrimidine-2-thione
PubChem CID174831862
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl 3-oxobutanoate;1H-pyrimidine-2-thione
SMILESCCOC(=O)CC(C)=O.S=c1nccc[nH]1
InChIInChI=1S/C6H10O3.C4H4N2S/c1-3-9-6(8)4-5(2)7;7-4-5-2-1-3-6-4/h3-4H2,1-2H3;1-3H,(H,5,6,7)
InChIKeyHQAFMDWMVGOJCN-UHFFFAOYSA-N
XLogP1.67
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;1H-pyrimidine-2-thione?
The IUPAC name of ethyl 3-oxobutanoate;1H-pyrimidine-2-thione (CID 174831862) is ethyl 3-oxobutanoate;1H-pyrimidine-2-thione.
What is the SMILES notation for ethyl 3-oxobutanoate;1H-pyrimidine-2-thione?
The canonical SMILES for ethyl 3-oxobutanoate;1H-pyrimidine-2-thione is CCOC(=O)CC(C)=O.S=c1nccc[nH]1.
What is the InChIKey of ethyl 3-oxobutanoate;1H-pyrimidine-2-thione?
The InChIKey is HQAFMDWMVGOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C4H4N2S/c1-3-9-6(8)4-5(2)7;7-4-5-2-1-3-6-4/h3-4H2,1-2H3;1-3H,(H,5,6,7).
What are the key properties of ethyl 3-oxobutanoate;1H-pyrimidine-2-thione?
ethyl 3-oxobutanoate;1H-pyrimidine-2-thione has a molecular weight of 242.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;1H-pyrimidine-2-thione is sourced from PubChem (CID 174831862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).