ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate

C8H10N2O3S — CID 142660267

IUPACethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(12)10-7(5)14/h4H,2-3H2,1H3,(H2,9,10,12,14)
InChIKeyWTRNFRZHLFPRLI-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.54
Rot. Bonds3

About ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate

ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 142660267) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID142660267
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Nameethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c[nH]c(=O)[nH]c1=S
InChIInChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(12)10-7(5)14/h4H,2-3H2,1H3,(H2,9,10,12,14)
InChIKeyWTRNFRZHLFPRLI-UHFFFAOYSA-N
XLogP0.54
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
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-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 142660267) is ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate is CCOC(=O)Cc1c[nH]c(=O)[nH]c1=S.
What is the InChIKey of ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is WTRNFRZHLFPRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(12)10-7(5)14/h4H,2-3H2,1H3,(H2,9,10,12,14).
What are the key properties of ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate?
ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate has a molecular weight of 214.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 142660267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).