ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate

C19H18O2S — CID 132501403

IUPACethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H18O2S/c1-2-21-19(20)15-18(22-17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13+,18-15-
InChIKeyDCLFTYULYANEFA-JRDADBJUSA-N
MW310.42 g/mol
LogP4.94
Rot. Bonds6

About ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate

ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate (PubChem CID 132501403) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
PubChem CID132501403
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Nameethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate
SMILESCCOC(=O)/C=C(/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H18O2S/c1-2-21-19(20)15-18(22-17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13+,18-15-
InChIKeyDCLFTYULYANEFA-JRDADBJUSA-N
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
CID 67544354
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (2Z,4E,8E)-3-methyl-7-methylidene-9-phenylnona-2,4,8-trienoate
CID 101156784
ethyl (E)-3-[(E)-3-phenylprop-2-enoxy]prop-2-enoate
CID 14940603
ethyl (2E,4E)-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)sulfanylpenta-2,4-dienoate
CID 122222029
ethyl carbamate;(E)-3-phenylprop-2-enoic acid
CID 70467325
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate (CID 132501403) is ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate is CCOC(=O)/C=C(/C=C/c1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate?
The InChIKey is DCLFTYULYANEFA-JRDADBJUSA-N. The full InChI is InChI=1S/C19H18O2S/c1-2-21-19(20)15-18(22-17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-15H,2H2,1H3/b14-13+,18-15-.
What are the key properties of ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate?
ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate has a molecular weight of 310.42 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-phenyl-3-phenylsulfanylpenta-2,4-dienoate is sourced from PubChem (CID 132501403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).