1-(benzenesulfinyl)octa-2,3-dienylbenzene

C20H22OS — CID 174688348

IUPAC1-(benzenesulfinyl)octa-2,3-dienylbenzene
SMILESCCCCC=C=CC(c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C20H22OS/c1-2-3-4-5-12-17-20(18-13-8-6-9-14-18)22(21)19-15-10-7-11-16-19/h5-11,13-17,20H,2-4H2,1H3
InChIKeyWXPHDDPFQVQGHQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP5.44
Rot. Bonds7

About 1-(benzenesulfinyl)octa-2,3-dienylbenzene

1-(benzenesulfinyl)octa-2,3-dienylbenzene (PubChem CID 174688348) has the molecular formula C20H22OS and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(benzenesulfinyl)octa-2,3-dienylbenzene.

Molecular Properties

Compound Name1-(benzenesulfinyl)octa-2,3-dienylbenzene
PubChem CID174688348
Molecular FormulaC20H22OS
Molecular Weight310.46 g/mol
Exact Mass310.14
IUPAC Name1-(benzenesulfinyl)octa-2,3-dienylbenzene
SMILESCCCCC=C=CC(c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C20H22OS/c1-2-3-4-5-12-17-20(18-13-8-6-9-14-18)22(21)19-15-10-7-11-16-19/h5-11,13-17,20H,2-4H2,1H3
InChIKeyWXPHDDPFQVQGHQ-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,2-dienylsulfinylbenzene
CID 11470056
1-phenylhepta-2,3-dien-1-ol
CID 101070006
[(Z)-hex-1-enyl]sulfinylbenzene
CID 11275798
1-fluorobutylsulfinylbenzene
CID 10954577
octa-1,2-dienylbenzene
CID 12066892
1-phenylnona-3,4-dien-2-one
CID 71537415
trideca-1,2-dienylbenzene
CID 12769944
[octa-1,2-dienyl(phenyl)phosphoryl]benzene
CID 25111722
1-(1-phenylpentylsulfinyl)pentylbenzene
CID 118387967
2-(benzenesulfinyl)-2-fluoro-1-phenylethanol
CID 10967379
N-benzylocta-2,3-dienamide
CID 10998784
[(3E)-octa-1,3-dien-2-yl]sulfinylbenzene
CID 46928436

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfinyl)octa-2,3-dienylbenzene?
The IUPAC name of 1-(benzenesulfinyl)octa-2,3-dienylbenzene (CID 174688348) is 1-(benzenesulfinyl)octa-2,3-dienylbenzene.
What is the SMILES notation for 1-(benzenesulfinyl)octa-2,3-dienylbenzene?
The canonical SMILES for 1-(benzenesulfinyl)octa-2,3-dienylbenzene is CCCCC=C=CC(c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfinyl)octa-2,3-dienylbenzene?
The InChIKey is WXPHDDPFQVQGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22OS/c1-2-3-4-5-12-17-20(18-13-8-6-9-14-18)22(21)19-15-10-7-11-16-19/h5-11,13-17,20H,2-4H2,1H3.
What are the key properties of 1-(benzenesulfinyl)octa-2,3-dienylbenzene?
1-(benzenesulfinyl)octa-2,3-dienylbenzene has a molecular weight of 310.46 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)octa-2,3-dienylbenzene is sourced from PubChem (CID 174688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).