hepta-1,2-dienylsulfinylbenzene

C13H16OS — CID 11470056

IUPAChepta-1,2-dienylsulfinylbenzene
SMILESCCCCC=C=CS(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-2-3-4-5-9-12-15(14)13-10-7-6-8-11-13/h5-8,10-12H,2-4H2,1H3
InChIKeyZDLIVRQGSNTQTI-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.65
Rot. Bonds5

About hepta-1,2-dienylsulfinylbenzene

hepta-1,2-dienylsulfinylbenzene (PubChem CID 11470056) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is hepta-1,2-dienylsulfinylbenzene.

Molecular Properties

Compound Namehepta-1,2-dienylsulfinylbenzene
PubChem CID11470056
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Namehepta-1,2-dienylsulfinylbenzene
SMILESCCCCC=C=CS(=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-2-3-4-5-9-12-15(14)13-10-7-6-8-11-13/h5-8,10-12H,2-4H2,1H3
InChIKeyZDLIVRQGSNTQTI-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.65
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

[(Z)-hex-1-enyl]sulfinylbenzene
CID 11275798
1-(benzenesulfinyl)octa-2,3-dienylbenzene
CID 174688348
non-1-enylsulfinylbenzene
CID 71319651
3-(benzenesulfinyl)propa-1,2-dienylbenzene
CID 71447124
octa-1,2-dienylbenzene
CID 12066892
1-phenylnona-3,4-dien-2-one
CID 71537415
[(E)-1-(benzenesulfinyl)hex-1-en-2-yl]benzene
CID 138974661
propa-1,2-dienylsulfinylbenzene
CID 11367191
trideca-1,2-dienylbenzene
CID 12769944
[octa-1,2-dienyl(phenyl)phosphoryl]benzene
CID 25111722
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 hepta-1,2-dienylsulfinylbenzene?
The IUPAC name of hepta-1,2-dienylsulfinylbenzene (CID 11470056) is hepta-1,2-dienylsulfinylbenzene.
What is the SMILES notation for hepta-1,2-dienylsulfinylbenzene?
The canonical SMILES for hepta-1,2-dienylsulfinylbenzene is CCCCC=C=CS(=O)c1ccccc1.
What is the InChIKey of hepta-1,2-dienylsulfinylbenzene?
The InChIKey is ZDLIVRQGSNTQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-2-3-4-5-9-12-15(14)13-10-7-6-8-11-13/h5-8,10-12H,2-4H2,1H3.
What are the key properties of hepta-1,2-dienylsulfinylbenzene?
hepta-1,2-dienylsulfinylbenzene has a molecular weight of 220.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,2-dienylsulfinylbenzene is sourced from PubChem (CID 11470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).