[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene

C15H18S — CID 122386012

IUPAC[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene
SMILESC=CCC(=C/SCC)/C=C/c1ccccc1
InChIInChI=1S/C15H18S/c1-3-8-15(13-16-4-2)12-11-14-9-6-5-7-10-14/h3,5-7,9-13H,1,4,8H2,2H3/b12-11+,15-13-
InChIKeyDJSASXYZBGRFTI-UDPMFAINSA-N
MW230.38 g/mol
LogP4.91
Rot. Bonds6

About [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene

[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene (PubChem CID 122386012) has the molecular formula C15H18S and a molecular weight of 230.38 g/mol. Its IUPAC name is [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene
PubChem CID122386012
Molecular FormulaC15H18S
Molecular Weight230.38 g/mol
Exact Mass230.11
IUPAC Name[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene
SMILESC=CCC(=C/SCC)/C=C/c1ccccc1
InChIInChI=1S/C15H18S/c1-3-8-15(13-16-4-2)12-11-14-9-6-5-7-10-14/h3,5-7,9-13H,1,4,8H2,2H3/b12-11+,15-13-
InChIKeyDJSASXYZBGRFTI-UDPMFAINSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene?
The IUPAC name of [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene (CID 122386012) is [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene.
What is the SMILES notation for [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene?
The canonical SMILES for [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene is C=CCC(=C/SCC)/C=C/c1ccccc1.
What is the InChIKey of [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene?
The InChIKey is DJSASXYZBGRFTI-UDPMFAINSA-N. The full InChI is InChI=1S/C15H18S/c1-3-8-15(13-16-4-2)12-11-14-9-6-5-7-10-14/h3,5-7,9-13H,1,4,8H2,2H3/b12-11+,15-13-.
What are the key properties of [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene?
[(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene has a molecular weight of 230.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-3-(ethylsulfanylmethylidene)hexa-1,5-dienyl]benzene is sourced from PubChem (CID 122386012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).