methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate

C10H12N2O4S — CID 102454338

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1cc(CC(=O)OC)[nH]c(=S)n1
InChIInChI=1S/C10H12N2O4S/c1-15-8(13)4-6-3-7(5-9(14)16-2)12-10(17)11-6/h3H,4-5H2,1-2H3,(H,11,12,17)
InChIKeyXIUAXTXNCXHOCZ-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.57
Rot. Bonds4

About methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate (PubChem CID 102454338) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate
PubChem CID102454338
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1cc(CC(=O)OC)[nH]c(=S)n1
InChIInChI=1S/C10H12N2O4S/c1-15-8(13)4-6-3-7(5-9(14)16-2)12-10(17)11-6/h3H,4-5H2,1-2H3,(H,11,12,17)
InChIKeyXIUAXTXNCXHOCZ-UHFFFAOYSA-N
XLogP0.57
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate (CID 102454338) is methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate is COC(=O)Cc1cc(CC(=O)OC)[nH]c(=S)n1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate?
The InChIKey is XIUAXTXNCXHOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-15-8(13)4-6-3-7(5-9(14)16-2)12-10(17)11-6/h3H,4-5H2,1-2H3,(H,11,12,17).
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate has a molecular weight of 256.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1H-pyrimidin-6-yl]acetate is sourced from PubChem (CID 102454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).