2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium

C10H15N2O2S+ — CID 137288182

IUPAC2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium
SMILESCC[S+](CC)CCOC(=O)C(=C=N)C#N
InChIInChI=1S/C10H15N2O2S/c1-3-15(4-2)6-5-14-10(13)9(7-11)8-12/h11H,3-6H2,1-2H3/q+1
InChIKeyFOQCCWIAGBBUAF-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.89
Rot. Bonds6

About 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium

2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium (PubChem CID 137288182) has the molecular formula C10H15N2O2S+ and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium.

Molecular Properties

Compound Name2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium
PubChem CID137288182
Molecular FormulaC10H15N2O2S+
Molecular Weight227.31 g/mol
Exact Mass227.08
IUPAC Name2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium
SMILESCC[S+](CC)CCOC(=O)C(=C=N)C#N
InChIInChI=1S/C10H15N2O2S/c1-3-15(4-2)6-5-14-10(13)9(7-11)8-12/h11H,3-6H2,1-2H3/q+1
InChIKeyFOQCCWIAGBBUAF-UHFFFAOYSA-N
XLogP0.89
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium?
The IUPAC name of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium (CID 137288182) is 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium.
What is the SMILES notation for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium?
The canonical SMILES for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium is CC[S+](CC)CCOC(=O)C(=C=N)C#N.
What is the InChIKey of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium?
The InChIKey is FOQCCWIAGBBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O2S/c1-3-15(4-2)6-5-14-10(13)9(7-11)8-12/h11H,3-6H2,1-2H3/q+1.
What are the key properties of 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium?
2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium has a molecular weight of 227.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-iminoprop-2-enoyl)oxyethyl-diethylsulfanium is sourced from PubChem (CID 137288182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).