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

C9H12N2O3S — CID 135458999

IUPACethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-3-14-8(13)5-15-9-10-6(2)4-7(12)11-9/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyUMBRDZWNHCKZMO-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.73
Rot. Bonds4

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

ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 135458999) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID135458999
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H12N2O3S/c1-3-14-8(13)5-15-9-10-6(2)4-7(12)11-9/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyUMBRDZWNHCKZMO-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate (CID 135458999) is ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is UMBRDZWNHCKZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-8(13)5-15-9-10-6(2)4-7(12)11-9/h4H,3,5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 228.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 135458999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).