ethyl 3-pyridin-2-ylsulfanylpropanoate

C10H13NO2S — CID 687336

IUPACethyl 3-pyridin-2-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccccn1
InChIInChI=1S/C10H13NO2S/c1-2-13-10(12)6-8-14-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3
InChIKeyIVAPRNFKTHBHCJ-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.13
Rot. Bonds5

About ethyl 3-pyridin-2-ylsulfanylpropanoate

ethyl 3-pyridin-2-ylsulfanylpropanoate (PubChem CID 687336) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is ethyl 3-pyridin-2-ylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-pyridin-2-ylsulfanylpropanoate
PubChem CID687336
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Nameethyl 3-pyridin-2-ylsulfanylpropanoate
SMILESCCOC(=O)CCSc1ccccn1
InChIInChI=1S/C10H13NO2S/c1-2-13-10(12)6-8-14-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3
InChIKeyIVAPRNFKTHBHCJ-UHFFFAOYSA-N
XLogP2.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-2-ylsulfanylpropanoate?
The IUPAC name of ethyl 3-pyridin-2-ylsulfanylpropanoate (CID 687336) is ethyl 3-pyridin-2-ylsulfanylpropanoate.
What is the SMILES notation for ethyl 3-pyridin-2-ylsulfanylpropanoate?
The canonical SMILES for ethyl 3-pyridin-2-ylsulfanylpropanoate is CCOC(=O)CCSc1ccccn1.
What is the InChIKey of ethyl 3-pyridin-2-ylsulfanylpropanoate?
The InChIKey is IVAPRNFKTHBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-13-10(12)6-8-14-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of ethyl 3-pyridin-2-ylsulfanylpropanoate?
ethyl 3-pyridin-2-ylsulfanylpropanoate has a molecular weight of 211.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyridin-2-ylsulfanylpropanoate is sourced from PubChem (CID 687336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).