ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate

C12H15NO2S2 — CID 117064219

IUPACethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)C(=C(SC)SC)c1cccnc1
InChIInChI=1S/C12H15NO2S2/c1-4-15-11(14)10(12(16-2)17-3)9-6-5-7-13-8-9/h5-8H,4H2,1-3H3
InChIKeyGMQOMSAYOJMFLL-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.04
Rot. Bonds5

About ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate

ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate (PubChem CID 117064219) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate
PubChem CID117064219
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Nameethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate
SMILESCCOC(=O)C(=C(SC)SC)c1cccnc1
InChIInChI=1S/C12H15NO2S2/c1-4-15-11(14)10(12(16-2)17-3)9-6-5-7-13-8-9/h5-8H,4H2,1-3H3
InChIKeyGMQOMSAYOJMFLL-UHFFFAOYSA-N
XLogP3.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate?
The IUPAC name of ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate (CID 117064219) is ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate?
The canonical SMILES for ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate is CCOC(=O)C(=C(SC)SC)c1cccnc1.
What is the InChIKey of ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate?
The InChIKey is GMQOMSAYOJMFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-4-15-11(14)10(12(16-2)17-3)9-6-5-7-13-8-9/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate?
ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate has a molecular weight of 269.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis(methylsulfanyl)-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 117064219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).