(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene

C18H18OS2 — CID 72751749

IUPAC(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene
SMILESCCOC=CC(=CSc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18OS2/c1-2-19-14-13-18(21-17-11-7-4-8-12-17)15-20-16-9-5-3-6-10-16/h3-15H,2H2,1H3
InChIKeyQXJZWSRSINTBEY-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.96
Rot. Bonds7

About (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene

(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene (PubChem CID 72751749) has the molecular formula C18H18OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene
PubChem CID72751749
Molecular FormulaC18H18OS2
Molecular Weight314.48 g/mol
Exact Mass314.08
IUPAC Name(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene
SMILESCCOC=CC(=CSc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18OS2/c1-2-19-14-13-18(21-17-11-7-4-8-12-17)15-20-16-9-5-3-6-10-16/h3-15H,2H2,1H3
InChIKeyQXJZWSRSINTBEY-UHFFFAOYSA-N
XLogP5.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
1,4-Bis(phenylthio)-2-butene
CID 5373859
Benzene, 1,1'-[butylidenebis(thio)]bis-
CID 10989463
[1-(Phenylthio)ethylthio]benzene
CID 11053951
Benzene, 1,1'-selenobis(2,1-ethanediylthio)bis-
CID 171406
4-Phenylsulfanylbutylsulfanylbenzene
CID 220179
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
1,3-Bis(phenylthio)propane
CID 576113
1-Phenylsulfanylpropylsulfanylbenzene
CID 4257234
10-Phenylsulfanyldecylsulfanylbenzene
CID 11739854
1,1'-(Butane-2,2-diyldisulfanediyl)dibenzene
CID 13554380

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene?
The IUPAC name of (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene (CID 72751749) is (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene.
What is the SMILES notation for (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene?
The canonical SMILES for (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene is CCOC=CC(=CSc1ccccc1)Sc1ccccc1.
What is the InChIKey of (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene?
The InChIKey is QXJZWSRSINTBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c1-2-19-14-13-18(21-17-11-7-4-8-12-17)15-20-16-9-5-3-6-10-16/h3-15H,2H2,1H3.
What are the key properties of (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene?
(4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene has a molecular weight of 314.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-1-phenylsulfanylbuta-1,3-dien-2-yl)sulfanylbenzene is sourced from PubChem (CID 72751749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).