1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione

C9H12N2O3S — CID 58813307

IUPAC1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione
SMILESCCC1OC(n2ccc(=O)[nH]c2=O)CS1
InChIInChI=1S/C9H12N2O3S/c1-2-8-14-7(5-15-8)11-4-3-6(12)10-9(11)13/h3-4,7-8H,2,5H2,1H3,(H,10,12,13)
InChIKeyRIFRHXGVPAJBPJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.53
Rot. Bonds2

About 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione

1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione (PubChem CID 58813307) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione
PubChem CID58813307
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione
SMILESCCC1OC(n2ccc(=O)[nH]c2=O)CS1
InChIInChI=1S/C9H12N2O3S/c1-2-8-14-7(5-15-8)11-4-3-6(12)10-9(11)13/h3-4,7-8H,2,5H2,1H3,(H,10,12,13)
InChIKeyRIFRHXGVPAJBPJ-UHFFFAOYSA-N
XLogP0.53
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,5S)-2-(methoxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 134259432
1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 20744743
ethyl (2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 67793420
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
1-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]pyrimidine-2,4-dione
CID 57243350
1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953347
1-[(2R,3R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 135134474
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
1-[(2R,5S)-5-(chloromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 23261037
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione (CID 58813307) is 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione is CCC1OC(n2ccc(=O)[nH]c2=O)CS1.
What is the InChIKey of 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione?
The InChIKey is RIFRHXGVPAJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-8-14-7(5-15-8)11-4-3-6(12)10-9(11)13/h3-4,7-8H,2,5H2,1H3,(H,10,12,13).
What are the key properties of 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione?
1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione has a molecular weight of 228.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,3-oxathiolan-5-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 58813307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).