methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

C9H12N2O3S — CID 135561576

IUPACmethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCc1cc(=O)[nH]c(SCC(=O)OC)n1
InChIInChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5-8(13)14-2/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyMGYWNTVGQSQRJV-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate

methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135561576) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135561576
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCc1cc(=O)[nH]c(SCC(=O)OC)n1
InChIInChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5-8(13)14-2/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyMGYWNTVGQSQRJV-UHFFFAOYSA-N
XLogP0.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135561576) is methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCc1cc(=O)[nH]c(SCC(=O)OC)n1.
What is the InChIKey of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is MGYWNTVGQSQRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5-8(13)14-2/h4H,3,5H2,1-2H3,(H,10,11,12).
What are the key properties of methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 228.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135561576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).