methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate

C8H10N2O2S — CID 963557

IUPACmethyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nccc(C)n1
InChIInChI=1S/C8H10N2O2S/c1-6-3-4-9-8(10-6)13-5-7(11)12-2/h3-4H,5H2,1-2H3
InChIKeyIDVPHPDRCZRYRI-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate

methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 963557) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID963557
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Namemethyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nccc(C)n1
InChIInChI=1S/C8H10N2O2S/c1-6-3-4-9-8(10-6)13-5-7(11)12-2/h3-4H,5H2,1-2H3
InChIKeyIDVPHPDRCZRYRI-UHFFFAOYSA-N
XLogP1.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate (CID 963557) is methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nccc(C)n1.
What is the InChIKey of methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is IDVPHPDRCZRYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6-3-4-9-8(10-6)13-5-7(11)12-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate?
methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 198.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 963557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).