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

C8H10N2O4S — CID 86601098

IUPACethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-2-14-5(11)3-4-6(12)9-8(15)10-7(4)13/h2-3H2,1H3,(H3,9,10,12,13,15)
InChIKeyQMDGQZXVZKYDBN-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.24
Rot. Bonds3

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

ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 86601098) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID86601098
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Nameethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H10N2O4S/c1-2-14-5(11)3-4-6(12)9-8(15)10-7(4)13/h2-3H2,1H3,(H3,9,10,12,13,15)
InChIKeyQMDGQZXVZKYDBN-UHFFFAOYSA-N
XLogP0.24
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.24
H-Bond Donors ≤ 53
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 ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 86601098) is ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is CCOC(=O)Cc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is QMDGQZXVZKYDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-2-14-5(11)3-4-6(12)9-8(15)10-7(4)13/h2-3H2,1H3,(H3,9,10,12,13,15).
What are the key properties of ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate has a molecular weight of 230.24 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 86601098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).