ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate

C11H14NO3S+ — CID 4165168

IUPACethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
SMILESCCOC(=O)C(=C(O)SC)[n+]1ccccc1
InChIInChI=1S/C11H13NO3S/c1-3-15-10(13)9(11(14)16-2)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3/p+1
InChIKeyROZBAPCHMBGPCX-UHFFFAOYSA-O
MW240.30 g/mol
LogP1.58
Rot. Bonds4

About ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate

ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate (PubChem CID 4165168) has the molecular formula C11H14NO3S+ and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
PubChem CID4165168
Molecular FormulaC11H14NO3S+
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Nameethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
SMILESCCOC(=O)C(=C(O)SC)[n+]1ccccc1
InChIInChI=1S/C11H13NO3S/c1-3-15-10(13)9(11(14)16-2)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3/p+1
InChIKeyROZBAPCHMBGPCX-UHFFFAOYSA-O
XLogP1.58
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
CID 6025809
(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
CID 54715178
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate
CID 102300565
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
CID 159370772
CID 159370772
ethyl 2-isoquinolin-2-ium-2-yl-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 135052313
(Z)-3-ethoxy-3-oxo-2-(3-phenylmethoxypyridin-1-ium-1-yl)-1-sulfanylprop-1-ene-1-thiolate
CID 135419285
(2Z)-2-(2-ethoxy-2-oxo-1-pyridin-1-ium-1-ylethylidene)-6-phenyl-1,3-thiazin-4-olate
CID 135637219
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (Z)-3-methoxy-2-methyl-3-methylsulfanylprop-2-enoate
CID 10932242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate (CID 4165168) is ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate is CCOC(=O)C(=C(O)SC)[n+]1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate?
The InChIKey is ROZBAPCHMBGPCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13NO3S/c1-3-15-10(13)9(11(14)16-2)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3/p+1.
What are the key properties of ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate?
ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate is sourced from PubChem (CID 4165168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).