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

C9H12N2O3S — CID 740356

IUPACethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-3-14-7(12)4-6-5(2)10-9(15)11-8(6)13/h3-4H2,1-2H3,(H2,10,11,13,15)
InChIKeyKCCXRGGLHCMCAX-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.85
Rot. Bonds3

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

ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (PubChem CID 740356) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
PubChem CID740356
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H12N2O3S/c1-3-14-7(12)4-6-5(2)10-9(15)11-8(6)13/h3-4H2,1-2H3,(H2,10,11,13,15)
InChIKeyKCCXRGGLHCMCAX-UHFFFAOYSA-N
XLogP0.85
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
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 ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate (CID 740356) is ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is CCOC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
The InChIKey is KCCXRGGLHCMCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-7(12)4-6-5(2)10-9(15)11-8(6)13/h3-4H2,1-2H3,(H2,10,11,13,15).
What are the key properties of ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate?
ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate has a molecular weight of 228.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 740356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).