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

C18H18S2 — CID 89257235

IUPAC4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol
SMILESCCSc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C18H18S2/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+
InChIKeyXYVOAQIVSVPCNG-GGWOSOGESA-N
MW298.48 g/mol
LogP5.81
Rot. Bonds5

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

4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol (PubChem CID 89257235) has the molecular formula C18H18S2 and a molecular weight of 298.48 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol
PubChem CID89257235
Molecular FormulaC18H18S2
Molecular Weight298.48 g/mol
Exact Mass298.08
IUPAC Name4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol
SMILESCCSc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C18H18S2/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+
InChIKeyXYVOAQIVSVPCNG-GGWOSOGESA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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]benzenethiol?
The IUPAC name of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol (CID 89257235) is 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol.
What is the SMILES notation for 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol?
The canonical SMILES for 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol is CCSc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol?
The InChIKey is XYVOAQIVSVPCNG-GGWOSOGESA-N. The full InChI is InChI=1S/C18H18S2/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]benzenethiol?
4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol has a molecular weight of 298.48 g/mol, XLogP of 5.81, 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]benzenethiol is sourced from PubChem (CID 89257235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).