methyl 2-pyridin-2-yl-3-sulfanylpropanoate

C9H11NO2S — CID 117241525

IUPACmethyl 2-pyridin-2-yl-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)c1ccccn1
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7(6-13)8-4-2-3-5-10-8/h2-5,7,13H,6H2,1H3
InChIKeyNTWOPFSPIFQVSG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.27
Rot. Bonds3

About methyl 2-pyridin-2-yl-3-sulfanylpropanoate

methyl 2-pyridin-2-yl-3-sulfanylpropanoate (PubChem CID 117241525) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 2-pyridin-2-yl-3-sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-pyridin-2-yl-3-sulfanylpropanoate
PubChem CID117241525
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 2-pyridin-2-yl-3-sulfanylpropanoate
SMILESCOC(=O)C(CS)c1ccccn1
InChIInChI=1S/C9H11NO2S/c1-12-9(11)7(6-13)8-4-2-3-5-10-8/h2-5,7,13H,6H2,1H3
InChIKeyNTWOPFSPIFQVSG-UHFFFAOYSA-N
XLogP1.27
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl (E)-6-methoxycarbonyloxy-2-pyridin-2-ylhex-4-enoate
CID 122384247
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
CID 116913613
methyl (2S)-2-(benzylamino)-2-pyridin-2-ylacetate
CID 101379126
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
[cyano(pyridin-2-yl)methyl] methyl carbonate
CID 11252507

Frequently Asked Questions

What is the IUPAC name of methyl 2-pyridin-2-yl-3-sulfanylpropanoate?
The IUPAC name of methyl 2-pyridin-2-yl-3-sulfanylpropanoate (CID 117241525) is methyl 2-pyridin-2-yl-3-sulfanylpropanoate.
What is the SMILES notation for methyl 2-pyridin-2-yl-3-sulfanylpropanoate?
The canonical SMILES for methyl 2-pyridin-2-yl-3-sulfanylpropanoate is COC(=O)C(CS)c1ccccn1.
What is the InChIKey of methyl 2-pyridin-2-yl-3-sulfanylpropanoate?
The InChIKey is NTWOPFSPIFQVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-9(11)7(6-13)8-4-2-3-5-10-8/h2-5,7,13H,6H2,1H3.
What are the key properties of methyl 2-pyridin-2-yl-3-sulfanylpropanoate?
methyl 2-pyridin-2-yl-3-sulfanylpropanoate has a molecular weight of 197.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pyridin-2-yl-3-sulfanylpropanoate is sourced from PubChem (CID 117241525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).