5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione

C11H14N2O5S — CID 80643637

IUPAC5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C2CCCS(=O)(=O)C2)c1=O
InChIInChI=1S/C11H14N2O5S/c1-7(14)9-5-12-11(16)13(10(9)15)8-3-2-4-19(17,18)6-8/h5,8H,2-4,6H2,1H3,(H,12,16)
InChIKeyPGYXFNSSBFBBCU-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.51
Rot. Bonds2

About 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione (PubChem CID 80643637) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione
PubChem CID80643637
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(C2CCCS(=O)(=O)C2)c1=O
InChIInChI=1S/C11H14N2O5S/c1-7(14)9-5-12-11(16)13(10(9)15)8-3-2-4-19(17,18)6-8/h5,8H,2-4,6H2,1H3,(H,12,16)
InChIKeyPGYXFNSSBFBBCU-UHFFFAOYSA-N
XLogP-0.51
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione (CID 80643637) is 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(C2CCCS(=O)(=O)C2)c1=O.
What is the InChIKey of 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is PGYXFNSSBFBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(14)9-5-12-11(16)13(10(9)15)8-3-2-4-19(17,18)6-8/h5,8H,2-4,6H2,1H3,(H,12,16).
What are the key properties of 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 286.31 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(1,1-dioxothian-3-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).