tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate

C11H15ClN2O2S — CID 116687236

IUPACtert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
SMILESCc1cnc(Cl)nc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN2O2S/c1-7-5-13-10(12)14-9(7)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3
InChIKeyPYDPRLCLCXLUJD-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate

tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate (PubChem CID 116687236) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
PubChem CID116687236
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Nametert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate
SMILESCc1cnc(Cl)nc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN2O2S/c1-7-5-13-10(12)14-9(7)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3
InChIKeyPYDPRLCLCXLUJD-UHFFFAOYSA-N
XLogP2.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate (CID 116687236) is tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate is Cc1cnc(Cl)nc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is PYDPRLCLCXLUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-7-5-13-10(12)14-9(7)17-6-8(15)16-11(2,3)4/h5H,6H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate?
tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 274.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 116687236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).