4-(benzenesulfinyl)buta-1,3-dienylbenzene

C16H14OS — CID 72756067

IUPAC4-(benzenesulfinyl)buta-1,3-dienylbenzene
SMILESO=S(C=CC=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14OS/c17-18(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H
InChIKeyCXUHCOXHJOMDIX-UHFFFAOYSA-N
MW254.35 g/mol
LogP4.02
Rot. Bonds4

About 4-(benzenesulfinyl)buta-1,3-dienylbenzene

4-(benzenesulfinyl)buta-1,3-dienylbenzene (PubChem CID 72756067) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(benzenesulfinyl)buta-1,3-dienylbenzene.

Molecular Properties

Compound Name4-(benzenesulfinyl)buta-1,3-dienylbenzene
PubChem CID72756067
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name4-(benzenesulfinyl)buta-1,3-dienylbenzene
SMILESO=S(C=CC=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H14OS/c17-18(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H
InChIKeyCXUHCOXHJOMDIX-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
1-[(E)-2-(benzenesulfinyl)ethenyl]-4-methoxybenzene
CID 819544
1-[2-(benzenesulfinyl)ethenyl]-2-methylbenzene
CID 819537
4-(4-phenylbuta-1,3-dienyl)benzaldehyde
CID 71360938
[4-(benzenesulfinyl)-4-chlorobuta-1,3-dienyl]benzene
CID 819522
benzenesulfinylformaldehyde
CID 174391009
azane;1,1'-biphenyl;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
CID 88641143
[(S)-[(Z)-3,3,3-trifluoroprop-1-enyl]sulfinyl]benzene
CID 134889626
alumane;(E)-3-phenylprop-2-enal
CID 173462374
(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)buta-1,3-dienylbenzene?
The IUPAC name of 4-(benzenesulfinyl)buta-1,3-dienylbenzene (CID 72756067) is 4-(benzenesulfinyl)buta-1,3-dienylbenzene.
What is the SMILES notation for 4-(benzenesulfinyl)buta-1,3-dienylbenzene?
The canonical SMILES for 4-(benzenesulfinyl)buta-1,3-dienylbenzene is O=S(C=CC=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinyl)buta-1,3-dienylbenzene?
The InChIKey is CXUHCOXHJOMDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14OS/c17-18(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H.
What are the key properties of 4-(benzenesulfinyl)buta-1,3-dienylbenzene?
4-(benzenesulfinyl)buta-1,3-dienylbenzene has a molecular weight of 254.35 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)buta-1,3-dienylbenzene is sourced from PubChem (CID 72756067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).