O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate

C8H10N2O3S — CID 141223034

IUPACO-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate
SMILESCCOC(=S)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-2-13-6(14)3-5-4-9-8(12)10-7(5)11/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyJJFYZQKFGGDBGK-UHFFFAOYSA-N
MW214.25 g/mol
LogP-0.03
Rot. Bonds3

About O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate

O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate (PubChem CID 141223034) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate
PubChem CID141223034
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC NameO-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate
SMILESCCOC(=S)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-2-13-6(14)3-5-4-9-8(12)10-7(5)11/h4H,2-3H2,1H3,(H2,9,10,11,12)
InChIKeyJJFYZQKFGGDBGK-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
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

Ethyl 2-(4-hydroxy-2-mercaptopyrimidin-5-yl)acetate
CID 3659581
2-(2,4-dioxo-1H-pyrimidin-5-yl)ethyl Acetate
CID 10465329
5-(2-hydroxyethyl)-3-(methoxymethyl)-1H-pyrimidine-2,4-dione
CID 57392618
2-[1-(Methoxymethyl)-2,4-dioxopyrimidin-5-yl]ethyl acetate
CID 57397905
2-[3-(methoxymethyl)-2,4-dioxo-1H-pyrimidin-5-yl]ethyl acetate
CID 57401191
5-(2-Methylsulfonyloxyethyl)-uracil
CID 10243099
5-(2-Methoxyethyl)-uracil
CID 15276926
5-(2-ethoxyethyl)-1H-pyrimidine-2,4-dione
CID 53876934
Ethyl 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetate
CID 57443496
ethane;5-(2-hydroxyethyl)-1H-pyrimidine-2,4-dione
CID 141946415
5-[2-(2-trimethylsilylethoxy)ethyl]-1H-pyrimidine-2,4-dione
CID 150603171
5-[2-(2-oxoethenoxy)ethyl]-1H-pyrimidine-2,4-dione
CID 172749747

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate?
The IUPAC name of O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate (CID 141223034) is O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate?
The canonical SMILES for O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate is CCOC(=S)Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate?
The InChIKey is JJFYZQKFGGDBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-2-13-6(14)3-5-4-9-8(12)10-7(5)11/h4H,2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate?
O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate has a molecular weight of 214.25 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)ethanethioate is sourced from PubChem (CID 141223034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).