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

C9H12N2O4S — CID 117260555

IUPAC5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4S/c12-8-7(5-10-9(13)11-8)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,10,11,12,13)
InChIKeyWSFJVMWYLWNPII-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.64
Rot. Bonds1

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

5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione (PubChem CID 117260555) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione
PubChem CID117260555
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C2CCS(=O)(=O)CC2)c(=O)[nH]1
InChIInChI=1S/C9H12N2O4S/c12-8-7(5-10-9(13)11-8)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,10,11,12,13)
InChIKeyWSFJVMWYLWNPII-UHFFFAOYSA-N
XLogP-0.64
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione (CID 117260555) is 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C2CCS(=O)(=O)CC2)c(=O)[nH]1.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is WSFJVMWYLWNPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-8-7(5-10-9(13)11-8)6-1-3-16(14,15)4-2-6/h5-6H,1-4H2,(H2,10,11,12,13).
What are the key properties of 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione?
5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 244.27 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 117260555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).