ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate

C15H17NO2S — CID 134900588

IUPACethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
SMILESCCOC(=O)C(C)(C#N)C/C=C/Sc1ccccc1
InChIInChI=1S/C15H17NO2S/c1-3-18-14(17)15(2,12-16)10-7-11-19-13-8-5-4-6-9-13/h4-9,11H,3,10H2,1-2H3/b11-7+
InChIKeyZUWJPAGNZGRQBH-YRNVUSSQSA-N
MW275.37 g/mol
LogP3.78
Rot. Bonds6

About ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate

ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate (PubChem CID 134900588) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
PubChem CID134900588
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
SMILESCCOC(=O)C(C)(C#N)C/C=C/Sc1ccccc1
InChIInChI=1S/C15H17NO2S/c1-3-18-14(17)15(2,12-16)10-7-11-19-13-8-5-4-6-9-13/h4-9,11H,3,10H2,1-2H3/b11-7+
InChIKeyZUWJPAGNZGRQBH-YRNVUSSQSA-N
XLogP3.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Diethyl (1-phenylthio-2-cyanoethyl)propandioic acid
CID 15320669
Ethyl 2-phenylsulfanylpent-4-enoate
CID 10082846
2-Phenylsulfanylethyl 2,2-dimethylpropanoate
CID 70376764
1-(Phenylsulfanyl)ethyl butanoate
CID 71348497
Propanoic acid, 3-(phenylthio)-, butyl ester
CID 10561938
Ethyl 4,4-bis(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 11690633
[Cyano(phenylsulfanyl)methyl] acetate
CID 13068873
Ethyl 4-(benzenesulfonyl)-2-[2-(benzenesulfonyl)ethyl]-2-cyanobutanoate
CID 90814169
cis-methyl (1S,2R)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919059
trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919060

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate?
The IUPAC name of ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate (CID 134900588) is ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate?
The canonical SMILES for ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate is CCOC(=O)C(C)(C#N)C/C=C/Sc1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate?
The InChIKey is ZUWJPAGNZGRQBH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-18-14(17)15(2,12-16)10-7-11-19-13-8-5-4-6-9-13/h4-9,11H,3,10H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate?
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate has a molecular weight of 275.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 134900588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).