ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate

C20H22O2S — CID 11461564

IUPACethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2S/c1-2-22-20(21)16-15-19(23-18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12,15-16,19H,2,13-14H2,1H3/b16-15+
InChIKeyLMVIDWKOHRENGY-FOCLMDBBSA-N
MW326.46 g/mol
LogP4.90
Rot. Bonds8

About ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate

ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate (PubChem CID 11461564) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
PubChem CID11461564
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Nameethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate
SMILESCCOC(=O)/C=C/C(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2S/c1-2-22-20(21)16-15-19(23-18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12,15-16,19H,2,13-14H2,1H3/b16-15+
InChIKeyLMVIDWKOHRENGY-FOCLMDBBSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 15501159
[(E)-3,5-bis(phenylsulfanyl)pent-4-enyl]benzene
CID 15445458
[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 59950522
ethyl (E,4S,5S)-4,5-dihydroxy-4-methyl-7-phenylhept-2-enoate
CID 11334934
ethyl 3-(2-phenylethyl)-5,5-bis(phenylsulfanyl)pentanoate
CID 134879379
ethyl (E,4R,5R)-4-benzyl-5-hydroxy-6-oxohept-2-enoate
CID 102450906
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
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CID 101460946

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate?
The IUPAC name of ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate (CID 11461564) is ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate.
What is the SMILES notation for ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate?
The canonical SMILES for ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate is CCOC(=O)/C=C/C(CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate?
The InChIKey is LMVIDWKOHRENGY-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H22O2S/c1-2-22-20(21)16-15-19(23-18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12,15-16,19H,2,13-14H2,1H3/b16-15+.
What are the key properties of ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate?
ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate has a molecular weight of 326.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-phenyl-4-phenylsulfanylhex-2-enoate is sourced from PubChem (CID 11461564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).