ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate

C9H12N2O2S — CID 1408700

IUPACethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)ncn1
InChIInChI=1S/C9H12N2O2S/c1-3-13-9(12)5-14-8-4-7(2)10-6-11-8/h4,6H,3,5H2,1-2H3
InChIKeyHJIOKWNGDHSQBC-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 1408700) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID1408700
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)ncn1
InChIInChI=1S/C9H12N2O2S/c1-3-13-9(12)5-14-8-4-7(2)10-6-11-8/h4,6H,3,5H2,1-2H3
InChIKeyHJIOKWNGDHSQBC-UHFFFAOYSA-N
XLogP1.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate (CID 1408700) is ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1cc(C)ncn1.
What is the InChIKey of ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is HJIOKWNGDHSQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-13-9(12)5-14-8-4-7(2)10-6-11-8/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 212.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 1408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).