hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane

C19H22S — CID 123739336

IUPAChexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
SMILESCC=CC(=CC)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22S/c1-4-12-17(5-2)20(3,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h4-16H,1-3H3
InChIKeyMWHQMVGQICZWOV-UHFFFAOYSA-N
MW282.45 g/mol
LogP6.02
Rot. Bonds4

About hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane

hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane (PubChem CID 123739336) has the molecular formula C19H22S and a molecular weight of 282.45 g/mol. Its IUPAC name is hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namehexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
PubChem CID123739336
Molecular FormulaC19H22S
Molecular Weight282.45 g/mol
Exact Mass282.14
IUPAC Namehexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
SMILESCC=CC(=CC)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22S/c1-4-12-17(5-2)20(3,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h4-16H,1-3H3
InChIKeyMWHQMVGQICZWOV-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
CID 123696902
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
CID 138738643
hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]sulfonylbenzene
CID 143136700
dihydroxy-methyl-phenyl-λ4-sulfane
CID 58227647
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
but-2-en-2-ylsulfonylbenzene
CID 85377514
(E)-3-benzhydrylidenehex-4-en-2-one
CID 101384989
(Z)-N-ethenyl-1-phenylbut-2-en-1-imine
CID 130193571
[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane
CID 144918406
[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]benzene
CID 153494817
(2Z,4E)-3-phenylhexa-2,4-dienoic acid
CID 10397589

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane?
The IUPAC name of hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane (CID 123739336) is hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane.
What is the SMILES notation for hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane?
The canonical SMILES for hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane is CC=CC(=CC)S(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane?
The InChIKey is MWHQMVGQICZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S/c1-4-12-17(5-2)20(3,18-13-8-6-9-14-18)19-15-10-7-11-16-19/h4-16H,1-3H3.
What are the key properties of hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane?
hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane has a molecular weight of 282.45 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane is sourced from PubChem (CID 123739336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).