ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate

C14H15N2O2S2+ — CID 102300565

IUPACethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/S/C(SC)=C(/C#N)[n+]1ccccc1
InChIInChI=1S/C14H15N2O2S2/c1-3-18-13(17)7-10-20-14(19-2)12(11-15)16-8-5-4-6-9-16/h4-10H,3H2,1-2H3/q+1/b10-7+,14-12-
InChIKeyOMGDIUGNNPYPLE-BCBKQYOUSA-N
MW307.42 g/mol
LogP2.80
Rot. Bonds6

About ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate

ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate (PubChem CID 102300565) has the molecular formula C14H15N2O2S2+ and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate
PubChem CID102300565
Molecular FormulaC14H15N2O2S2+
Molecular Weight307.42 g/mol
Exact Mass307.06
IUPAC Nameethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/S/C(SC)=C(/C#N)[n+]1ccccc1
InChIInChI=1S/C14H15N2O2S2/c1-3-18-13(17)7-10-20-14(19-2)12(11-15)16-8-5-4-6-9-16/h4-10H,3H2,1-2H3/q+1/b10-7+,14-12-
InChIKeyOMGDIUGNNPYPLE-BCBKQYOUSA-N
XLogP2.80
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

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ethyl (E)-3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
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CID 85434381

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate (CID 102300565) is ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate is CCOC(=O)/C=C/S/C(SC)=C(/C#N)[n+]1ccccc1.
What is the InChIKey of ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate?
The InChIKey is OMGDIUGNNPYPLE-BCBKQYOUSA-N. The full InChI is InChI=1S/C14H15N2O2S2/c1-3-18-13(17)7-10-20-14(19-2)12(11-15)16-8-5-4-6-9-16/h4-10H,3H2,1-2H3/q+1/b10-7+,14-12-.
What are the key properties of ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate?
ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate has a molecular weight of 307.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(Z)-2-cyano-1-methylsulfanyl-2-pyridin-1-ium-1-ylethenyl]sulfanylprop-2-enoate is sourced from PubChem (CID 102300565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).