ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate

C12H11NO2S — CID 6081239

IUPACethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Sc1ccccc1
InChIInChI=1S/C12H11NO2S/c1-2-15-12(14)10(8-13)9-16-11-6-4-3-5-7-11/h3-7,9H,2H2,1H3/b10-9+
InChIKeyKUYYTPLVSGNMKP-MDZDMXLPSA-N
MW233.29 g/mol
LogP2.75
Rot. Bonds4

About ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate

ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate (PubChem CID 6081239) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
PubChem CID6081239
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Nameethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Sc1ccccc1
InChIInChI=1S/C12H11NO2S/c1-2-15-12(14)10(8-13)9-16-11-6-4-3-5-7-11/h3-7,9H,2H2,1H3/b10-9+
InChIKeyKUYYTPLVSGNMKP-MDZDMXLPSA-N
XLogP2.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl (Z)-2-cyano-3-(5-phenylsulfanylfuran-2-yl)prop-2-enoate
CID 126084441
ethyl 5-cyano-2-hydroxy-5-phenylsulfanylpenta-2,4-dienoate
CID 88607716
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (2E,4E)-2,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienoate
CID 126419157
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate (CID 6081239) is ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C/Sc1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate?
The InChIKey is KUYYTPLVSGNMKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-2-15-12(14)10(8-13)9-16-11-6-4-3-5-7-11/h3-7,9H,2H2,1H3/b10-9+.
What are the key properties of ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate has a molecular weight of 233.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 6081239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).