4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol

C21H24O3S — CID 156540001

IUPAC4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol
SMILESCOc1cc(/C=C/c2ccc(O)c(SC)c2)cc(OCC=C(C)C)c1
InChIInChI=1S/C21H24O3S/c1-15(2)9-10-24-19-12-17(11-18(14-19)23-3)6-5-16-7-8-20(22)21(13-16)25-4/h5-9,11-14,22H,10H2,1-4H3/b6-5+
InChIKeyFGFXBHCUDBQCMX-AATRIKPKSA-N
MW356.49 g/mol
LogP5.64
Rot. Bonds7

About 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol

4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol (PubChem CID 156540001) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol.

Molecular Properties

Compound Name4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol
PubChem CID156540001
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol
SMILESCOc1cc(/C=C/c2ccc(O)c(SC)c2)cc(OCC=C(C)C)c1
InChIInChI=1S/C21H24O3S/c1-15(2)9-10-24-19-12-17(11-18(14-19)23-3)6-5-16-7-8-20(22)21(13-16)25-4/h5-9,11-14,22H,10H2,1-4H3/b6-5+
InChIKeyFGFXBHCUDBQCMX-AATRIKPKSA-N
XLogP5.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol?
The IUPAC name of 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol (CID 156540001) is 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol.
What is the SMILES notation for 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol?
The canonical SMILES for 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol is COc1cc(/C=C/c2ccc(O)c(SC)c2)cc(OCC=C(C)C)c1.
What is the InChIKey of 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol?
The InChIKey is FGFXBHCUDBQCMX-AATRIKPKSA-N. The full InChI is InChI=1S/C21H24O3S/c1-15(2)9-10-24-19-12-17(11-18(14-19)23-3)6-5-16-7-8-20(22)21(13-16)25-4/h5-9,11-14,22H,10H2,1-4H3/b6-5+.
What are the key properties of 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol?
4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol has a molecular weight of 356.49 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-methoxy-5-(3-methylbut-2-enoxy)phenyl]ethenyl]-2-methylsulfanylphenol is sourced from PubChem (CID 156540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).