5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C8H10N2O3S — CID 5152348

IUPAC5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCC(=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h2-3H2,1H3,(H3,9,10,12,13,14)
InChIKeyNTVOPHGNEOCACY-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.12
Rot. Bonds3

About 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 5152348) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID5152348
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCC(=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O3S/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h2-3H2,1H3,(H3,9,10,12,13,14)
InChIKeyNTVOPHGNEOCACY-UHFFFAOYSA-N
XLogP1.12
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 5152348) is 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is CCCC(=O)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is NTVOPHGNEOCACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-2-3-4(11)5-6(12)9-8(14)10-7(5)13/h2-3H2,1H3,(H3,9,10,12,13,14).
What are the key properties of 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 214.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 5152348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).