2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial

C7H6N2O4S — CID 54314512

IUPAC2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial
SMILESO=CC(C=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H6N2O4S/c10-1-3(2-11)4-5(12)8-7(14)9-6(4)13/h1-3H,(H3,8,9,12,13,14)
InChIKeySNFKLBVOWQMGDH-UHFFFAOYSA-N
MW214.20 g/mol
LogP-0.38
Rot. Bonds3

About 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial

2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial (PubChem CID 54314512) has the molecular formula C7H6N2O4S and a molecular weight of 214.20 g/mol. Its IUPAC name is 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial.

Molecular Properties

Compound Name2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial
PubChem CID54314512
Molecular FormulaC7H6N2O4S
Molecular Weight214.20 g/mol
Exact Mass214.00
IUPAC Name2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial
SMILESO=CC(C=O)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H6N2O4S/c10-1-3(2-11)4-5(12)8-7(14)9-6(4)13/h1-3H,(H3,8,9,12,13,14)
InChIKeySNFKLBVOWQMGDH-UHFFFAOYSA-N
XLogP-0.38
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial?
The IUPAC name of 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial (CID 54314512) is 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial.
What is the SMILES notation for 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial?
The canonical SMILES for 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial is O=CC(C=O)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial?
The InChIKey is SNFKLBVOWQMGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S/c10-1-3(2-11)4-5(12)8-7(14)9-6(4)13/h1-3H,(H3,8,9,12,13,14).
What are the key properties of 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial?
2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial has a molecular weight of 214.20 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanedial is sourced from PubChem (CID 54314512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).