ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate

C11H11NO2S — CID 169487202

IUPACethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C#CCS)n1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3
InChIKeyFOTHHHZDQAKROD-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.54
Rot. Bonds2

About ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate

ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate (PubChem CID 169487202) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate
PubChem CID169487202
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C#CCS)n1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3
InChIKeyFOTHHHZDQAKROD-UHFFFAOYSA-N
XLogP1.54
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylic acid
CID 169486616
methyl 6-(3-aminoprop-1-ynyl)pyridine-2-carboxylate
CID 122241887
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
2-O-ethyl 6-O-(6-methyl-3-pyridinyl) pyridine-2,6-dicarboxylate
CID 3335143
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838
ethyl 6-[(1S)-1-amino-2-hydroxyethyl]pyridine-2-carboxylate
CID 131869074
ethyl 6-amino-5-hydroxypyridine-2-carboxylate
CID 126988656
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethyl pyridine-2-carboxylate
CID 17307

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate (CID 169487202) is ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate is CCOC(=O)c1cccc(C#CCS)n1.
What is the InChIKey of ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate?
The InChIKey is FOTHHHZDQAKROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)10-7-3-5-9(12-10)6-4-8-15/h3,5,7,15H,2,8H2,1H3.
What are the key properties of ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate?
ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-sulfanylprop-1-ynyl)pyridine-2-carboxylate is sourced from PubChem (CID 169487202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).