ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane

C21H34N2O2S — CID 143290615

IUPACethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane
SMILESCCOC(=O)C(=C\CC(C)C)/N=C/C=C/c1ccccc1.CN.CSC
InChIInChI=1S/C18H23NO2.C2H6S.CH5N/c1-4-21-18(20)17(13-12-15(2)3)19-14-8-11-16-9-6-5-7-10-16;1-3-2;1-2/h5-11,13-15H,4,12H2,1-3H3;1-2H3;2H2,1H3/b11-8+,17-13+,19-14+;;
InChIKeyKWGRYMVTIMQLQO-YSSNCQEDSA-N
MW378.58 g/mol
LogP4.82
Rot. Bonds7

About ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane

ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane (PubChem CID 143290615) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane.

Molecular Properties

Compound Nameethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane
PubChem CID143290615
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Nameethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane
SMILESCCOC(=O)C(=C\CC(C)C)/N=C/C=C/c1ccccc1.CN.CSC
InChIInChI=1S/C18H23NO2.C2H6S.CH5N/c1-4-21-18(20)17(13-12-15(2)3)19-14-8-11-16-9-6-5-7-10-16;1-3-2;1-2/h5-11,13-15H,4,12H2,1-3H3;1-2H3;2H2,1H3/b11-8+,17-13+,19-14+;;
InChIKeyKWGRYMVTIMQLQO-YSSNCQEDSA-N
XLogP4.82
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane?
The IUPAC name of ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane (CID 143290615) is ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane.
What is the SMILES notation for ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane?
The canonical SMILES for ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane is CCOC(=O)C(=C\CC(C)C)/N=C/C=C/c1ccccc1.CN.CSC.
What is the InChIKey of ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane?
The InChIKey is KWGRYMVTIMQLQO-YSSNCQEDSA-N. The full InChI is InChI=1S/C18H23NO2.C2H6S.CH5N/c1-4-21-18(20)17(13-12-15(2)3)19-14-8-11-16-9-6-5-7-10-16;1-3-2;1-2/h5-11,13-15H,4,12H2,1-3H3;1-2H3;2H2,1H3/b11-8+,17-13+,19-14+;;.
What are the key properties of ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane?
ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane has a molecular weight of 378.58 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]hex-2-enoate;methanamine;methylsulfanylmethane is sourced from PubChem (CID 143290615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).