(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione

C23H26O2S2 — CID 102511754

IUPAC(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCCSC(SCC)C(C(=O)/C=C/c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H26O2S2/c1-4-26-23(27-5-2)21(22(25)19-9-7-6-8-10-19)20(24)16-15-18-13-11-17(3)12-14-18/h6-16,21,23H,4-5H2,1-3H3/b16-15+
InChIKeyIASIWRSKCFNLJM-FOCLMDBBSA-N
MW398.59 g/mol
LogP5.91
Rot. Bonds10

About (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione

(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione (PubChem CID 102511754) has the molecular formula C23H26O2S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
PubChem CID102511754
Molecular FormulaC23H26O2S2
Molecular Weight398.59 g/mol
Exact Mass398.14
IUPAC Name(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCCSC(SCC)C(C(=O)/C=C/c1ccc(C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C23H26O2S2/c1-4-26-23(27-5-2)21(22(25)19-9-7-6-8-10-19)20(24)16-15-18-13-11-17(3)12-14-18/h6-16,21,23H,4-5H2,1-3H3/b16-15+
InChIKeyIASIWRSKCFNLJM-FOCLMDBBSA-N
XLogP5.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione with MolForge

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Related Compounds

5-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-1-phenylpent-1-en-3-one
CID 175806299
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-en-2-one
CID 4661079
(E)-2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 175303406
2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 164898898
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
2,2-bis(ethylsulfanyl)-1-phenylethanone
CID 12815307
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319

Frequently Asked Questions

What is the IUPAC name of (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione (CID 102511754) is (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione is CCSC(SCC)C(C(=O)/C=C/c1ccc(C)cc1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The InChIKey is IASIWRSKCFNLJM-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H26O2S2/c1-4-26-23(27-5-2)21(22(25)19-9-7-6-8-10-19)20(24)16-15-18-13-11-17(3)12-14-18/h6-16,21,23H,4-5H2,1-3H3/b16-15+.
What are the key properties of (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
(E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione has a molecular weight of 398.59 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[bis(ethylsulfanyl)methyl]-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 102511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).