ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate

C12H15NO3S — CID 71076590

IUPACethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(SCC(C)=O)n1
InChIInChI=1S/C12H15NO3S/c1-3-16-12(15)7-10-5-4-6-11(13-10)17-8-9(2)14/h4-6H,3,7-8H2,1-2H3
InChIKeyYUEHGAPMTNWZRS-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate

ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate (PubChem CID 71076590) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
PubChem CID71076590
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Nameethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(SCC(C)=O)n1
InChIInChI=1S/C12H15NO3S/c1-3-16-12(15)7-10-5-4-6-11(13-10)17-8-9(2)14/h4-6H,3,7-8H2,1-2H3
InChIKeyYUEHGAPMTNWZRS-UHFFFAOYSA-N
XLogP1.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate (CID 71076590) is ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cccc(SCC(C)=O)n1.
What is the InChIKey of ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate?
The InChIKey is YUEHGAPMTNWZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-16-12(15)7-10-5-4-6-11(13-10)17-8-9(2)14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate?
ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate has a molecular weight of 253.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate is sourced from PubChem (CID 71076590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).