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

C8H10N2O3S — CID 3659581

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

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

ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 3659581) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID3659581
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Nameethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(14)10-7(5)12/h4H,2-3H2,1H3,(H2,9,10,12,14)
InChIKeyAZQJLAUOZFTBTH-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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Related Compounds

2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl Acetate
CID 10465329
(4-Oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 5324559
Methyl 2-(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 13721707
Ethyl 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetate
CID 57443496
ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate
CID 59686677
2-[1-(Aminomethyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]acetic acid
CID 87642781
2-[3-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
CID 87642782
O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate
CID 141223034
ethyl 2-(2-oxo-4-sulfanylidene-1H-pyrimidin-5-yl)acetate
CID 142660267
ethyl formate;5-ethyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 144428404
ethyl 2-(2-hydroxy-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate
CID 146362987
ethyl 2-(2-methylsulfanyl-4-oxo-2,3-dihydro-1H-pyrimidin-5-yl)acetate;ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate;methane
CID 157852539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 3659581) is ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is CCOC(=O)Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is AZQJLAUOZFTBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-2-13-6(11)3-5-4-9-8(14)10-7(5)12/h4H,2-3H2,1H3,(H2,9,10,12,14).
What are the key properties of ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
ethyl 2-(4-oxo-2-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-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 3659581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).