1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene

C36H46S2 — CID 101168442

IUPAC1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene
SMILESCCCC(CC)CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(SCC(CC)CCC)cc3)cc2)cc1
InChIInChI=1S/C36H46S2/c1-5-9-29(7-3)27-37-35-23-19-33(20-24-35)17-15-31-11-13-32(14-12-31)16-18-34-21-25-36(26-22-34)38-28-30(8-4)10-6-2/h11-26,29-30H,5-10,27-28H2,1-4H3/b17-15+,18-16+
InChIKeyZTTAWMKSTAAGRM-YTEMWHBBSA-N
MW542.90 g/mol
LogP11.86
Rot. Bonds16

About 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene

1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene (PubChem CID 101168442) has the molecular formula C36H46S2 and a molecular weight of 542.90 g/mol. Its IUPAC name is 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene
PubChem CID101168442
Molecular FormulaC36H46S2
Molecular Weight542.90 g/mol
Exact Mass542.30
IUPAC Name1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene
SMILESCCCC(CC)CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(SCC(CC)CCC)cc3)cc2)cc1
InChIInChI=1S/C36H46S2/c1-5-9-29(7-3)27-37-35-23-19-33(20-24-35)17-15-31-11-13-32(14-12-31)16-18-34-21-25-36(26-22-34)38-28-30(8-4)10-6-2/h11-26,29-30H,5-10,27-28H2,1-4H3/b17-15+,18-16+
InChIKeyZTTAWMKSTAAGRM-YTEMWHBBSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene?
The IUPAC name of 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene (CID 101168442) is 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene?
The canonical SMILES for 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene is CCCC(CC)CSc1ccc(/C=C/c2ccc(/C=C/c3ccc(SCC(CC)CCC)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene?
The InChIKey is ZTTAWMKSTAAGRM-YTEMWHBBSA-N. The full InChI is InChI=1S/C36H46S2/c1-5-9-29(7-3)27-37-35-23-19-33(20-24-35)17-15-31-11-13-32(14-12-31)16-18-34-21-25-36(26-22-34)38-28-30(8-4)10-6-2/h11-26,29-30H,5-10,27-28H2,1-4H3/b17-15+,18-16+.
What are the key properties of 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene?
1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene has a molecular weight of 542.90 g/mol, XLogP of 11.86, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(E)-2-[4-(2-ethylpentylsulfanyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 101168442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).