ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C10H14N2O2S — CID 2179971

IUPACethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C10H14N2O2S/c1-4-14-9(13)6-15-10-11-7(2)5-8(3)12-10/h5H,4,6H2,1-3H3
InChIKeyKMHSKCCLVUSNGD-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 2179971) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID2179971
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(C)cc(C)n1
InChIInChI=1S/C10H14N2O2S/c1-4-14-9(13)6-15-10-11-7(2)5-8(3)12-10/h5H,4,6H2,1-3H3
InChIKeyKMHSKCCLVUSNGD-UHFFFAOYSA-N
XLogP1.75
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 2179971) is ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc(C)cc(C)n1.
What is the InChIKey of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is KMHSKCCLVUSNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-14-9(13)6-15-10-11-7(2)5-8(3)12-10/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 226.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 2179971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).