2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C6H6N2O3S — CID 5324559

IUPAC2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)
InChIKeyZAJCWIFLJSMGCC-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.06
Rot. Bonds2

About 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 5324559) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID5324559
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC Name2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12)
InChIKeyZAJCWIFLJSMGCC-UHFFFAOYSA-N
XLogP0.06
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 5324559) is 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is O=C(O)Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is ZAJCWIFLJSMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c9-4(10)1-3-2-7-6(12)8-5(3)11/h2H,1H2,(H,9,10)(H2,7,8,11,12).
What are the key properties of 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 186.19 g/mol, XLogP of 0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 5324559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).