1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one

C9H12N2O3S2 — CID 63922796

IUPAC1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2CCCS(=O)(=O)C2)c(=S)[nH]1
InChIInChI=1S/C9H12N2O3S2/c12-8-3-4-11(9(15)10-8)7-2-1-5-16(13,14)6-7/h3-4,7H,1-2,5-6H2,(H,10,12,15)
InChIKeyRNGJVVFXDLISHS-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.66
Rot. Bonds1

About 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one

1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 63922796) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one
PubChem CID63922796
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1ccn(C2CCCS(=O)(=O)C2)c(=S)[nH]1
InChIInChI=1S/C9H12N2O3S2/c12-8-3-4-11(9(15)10-8)7-2-1-5-16(13,14)6-7/h3-4,7H,1-2,5-6H2,(H,10,12,15)
InChIKeyRNGJVVFXDLISHS-UHFFFAOYSA-N
XLogP0.66
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one (CID 63922796) is 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one is O=c1ccn(C2CCCS(=O)(=O)C2)c(=S)[nH]1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is RNGJVVFXDLISHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c12-8-3-4-11(9(15)10-8)7-2-1-5-16(13,14)6-7/h3-4,7H,1-2,5-6H2,(H,10,12,15).
What are the key properties of 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one?
1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 260.34 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 63922796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).