ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate

C11H15ClN2O2S — CID 133355405

IUPACethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(Cl)nc(C)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-8(11(15)16-5-2)17-10-6-9(12)13-7(3)14-10/h6,8H,4-5H2,1-3H3
InChIKeyCYHBTEHTFDFKQF-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.87
Rot. Bonds5

About ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate

ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate (PubChem CID 133355405) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate
PubChem CID133355405
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Nameethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CC)Sc1cc(Cl)nc(C)n1
InChIInChI=1S/C11H15ClN2O2S/c1-4-8(11(15)16-5-2)17-10-6-9(12)13-7(3)14-10/h6,8H,4-5H2,1-3H3
InChIKeyCYHBTEHTFDFKQF-UHFFFAOYSA-N
XLogP2.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate (CID 133355405) is ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate is CCOC(=O)C(CC)Sc1cc(Cl)nc(C)n1.
What is the InChIKey of ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate?
The InChIKey is CYHBTEHTFDFKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-4-8(11(15)16-5-2)17-10-6-9(12)13-7(3)14-10/h6,8H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate?
ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate has a molecular weight of 274.77 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2-methylpyrimidin-4-yl)sulfanylbutanoate is sourced from PubChem (CID 133355405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).