methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate

C9H11ClN2O2S — CID 62481350

IUPACmethyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN2O2S/c1-6-11-7(10)5-8(12-6)15-4-3-9(13)14-2/h5H,3-4H2,1-2H3
InChIKeyZJKNHYBBAKNIKT-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 62481350) has the molecular formula C9H11ClN2O2S and a molecular weight of 246.72 g/mol. Its IUPAC name is methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID62481350
Molecular FormulaC9H11ClN2O2S
Molecular Weight246.72 g/mol
Exact Mass246.02
IUPAC Namemethyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(Cl)nc(C)n1
InChIInChI=1S/C9H11ClN2O2S/c1-6-11-7(10)5-8(12-6)15-4-3-9(13)14-2/h5H,3-4H2,1-2H3
InChIKeyZJKNHYBBAKNIKT-UHFFFAOYSA-N
XLogP2.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate (CID 62481350) is methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(Cl)nc(C)n1.
What is the InChIKey of methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is ZJKNHYBBAKNIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S/c1-6-11-7(10)5-8(12-6)15-4-3-9(13)14-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 246.72 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-2-methylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 62481350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).