hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane

C20H26S — CID 123718091

IUPAChepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
SMILESC=CC(=CC=CC)S(C)(C(C=CC)=CC)c1ccccc1
InChIInChI=1S/C20H26S/c1-6-10-15-19(9-4)21(5,18(8-3)14-7-2)20-16-12-11-13-17-20/h6-17H,4H2,1-3,5H3
InChIKeyFFXTZHWRYPUXRT-UHFFFAOYSA-N
MW298.50 g/mol
LogP6.61
Rot. Bonds6

About hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane

hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane (PubChem CID 123718091) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane.

Molecular Properties

Compound Namehepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
PubChem CID123718091
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Namehepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
SMILESC=CC(=CC=CC)S(C)(C(C=CC)=CC)c1ccccc1
InChIInChI=1S/C20H26S/c1-6-10-15-19(9-4)21(5,18(8-3)14-7-2)20-16-12-11-13-17-20/h6-17H,4H2,1-3,5H3
InChIKeyFFXTZHWRYPUXRT-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 56.61
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

bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
CID 142310236
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
CID 138738643
hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
CID 123739336
hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
CID 123298765
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
CID 123696902
chloro-dimethyl-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-λ4-sulfane
CID 130183377
[(2E,4Z)-hepta-2,4,6-trien-3-yl]-diphenyl-[4-(triphenyl-λ4-sulfanyl)phenyl]-λ4-sulfane
CID 144918406
(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
CID 142823719
methyl-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-phenylphosphane
CID 143802887

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane?
The IUPAC name of hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane (CID 123718091) is hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane.
What is the SMILES notation for hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane?
The canonical SMILES for hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane is C=CC(=CC=CC)S(C)(C(C=CC)=CC)c1ccccc1.
What is the InChIKey of hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane?
The InChIKey is FFXTZHWRYPUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26S/c1-6-10-15-19(9-4)21(5,18(8-3)14-7-2)20-16-12-11-13-17-20/h6-17H,4H2,1-3,5H3.
What are the key properties of hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane?
hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane has a molecular weight of 298.50 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane is sourced from PubChem (CID 123718091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).