4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol

C18H18OS — CID 89165710

IUPAC4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol
SMILESCCSc1ccc(/C=C/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18OS/c1-2-20-18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(19)12-8-15/h3-14,19H,2H2,1H3/b5-3+,6-4+
InChIKeyXMANLAAAXYDMQP-GGWOSOGESA-N
MW282.41 g/mol
LogP5.23
Rot. Bonds5

About 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol

4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol (PubChem CID 89165710) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol
PubChem CID89165710
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol
SMILESCCSc1ccc(/C=C/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18OS/c1-2-20-18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(19)12-8-15/h3-14,19H,2H2,1H3/b5-3+,6-4+
InChIKeyXMANLAAAXYDMQP-GGWOSOGESA-N
XLogP5.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol?
The IUPAC name of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol (CID 89165710) is 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol.
What is the SMILES notation for 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol?
The canonical SMILES for 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol is CCSc1ccc(/C=C/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol?
The InChIKey is XMANLAAAXYDMQP-GGWOSOGESA-N. The full InChI is InChI=1S/C18H18OS/c1-2-20-18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(19)12-8-15/h3-14,19H,2H2,1H3/b5-3+,6-4+.
What are the key properties of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol?
4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol has a molecular weight of 282.41 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]phenol is sourced from PubChem (CID 89165710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).