methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate

C11H15NO2S — CID 75510876

IUPACmethyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCc1cccnc1
InChIInChI=1S/C11H15NO2S/c1-9(11(13)14-2)15-7-5-10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyLPOAKGLQFRKZKJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate

methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate (PubChem CID 75510876) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate
PubChem CID75510876
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate
SMILESCOC(=O)C(C)SCCc1cccnc1
InChIInChI=1S/C11H15NO2S/c1-9(11(13)14-2)15-7-5-10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyLPOAKGLQFRKZKJ-UHFFFAOYSA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate?
The IUPAC name of methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate (CID 75510876) is methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate is COC(=O)C(C)SCCc1cccnc1.
What is the InChIKey of methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate?
The InChIKey is LPOAKGLQFRKZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-9(11(13)14-2)15-7-5-10-4-3-6-12-8-10/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate?
methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate has a molecular weight of 225.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate is sourced from PubChem (CID 75510876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).