hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane

C20H24S — CID 123696902

IUPAChepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
SMILESCC=CC(=CCC)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24S/c1-4-12-18(13-5-2)21(3,19-14-8-6-9-15-19)20-16-10-7-11-17-20/h4,6-17H,5H2,1-3H3
InChIKeyKWMMCTPGLSBNIS-UHFFFAOYSA-N
MW296.48 g/mol
LogP6.41
Rot. Bonds5

About hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane

hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane (PubChem CID 123696902) has the molecular formula C20H24S and a molecular weight of 296.48 g/mol. Its IUPAC name is hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namehepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
PubChem CID123696902
Molecular FormulaC20H24S
Molecular Weight296.48 g/mol
Exact Mass296.16
IUPAC Namehepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane
SMILESCC=CC(=CCC)S(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24S/c1-4-12-18(13-5-2)21(3,19-14-8-6-9-15-19)20-16-10-7-11-17-20/h4,6-17H,5H2,1-3H3
InChIKeyKWMMCTPGLSBNIS-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 56.41
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

hexa-2,4-dien-3-yl-methyl-diphenyl-λ4-sulfane
CID 123739336
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
CID 138738643
ethane;2-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine
CID 145320713
benzene;ethane;(2Z,4Z)-4-methylhepta-2,4-diene
CID 144597093
hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
[(1E,3E)-1-bromo-3-[(Z)-prop-1-enyl]hexa-1,3-dien-2-yl]benzene
CID 142006015
(E)-1-phenyl-2-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 142421269
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
methyl-[(1E,3Z,5Z)-3-methylhepta-1,3,5-trienyl]-phenyl-[(2E,4E,5Z)-4-propylideneocta-2,5-dien-2-yl]-λ4-sulfane
CID 143613508
(triphenyl-λ4-sulfanyl) 2-methylpent-2-enoate
CID 141478224
(E)-2-(benzenesulfonylmethyl)pent-2-enenitrile
CID 91998685
9-(3,5-diphenylphenyl)-10-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-phenylphenyl]anthracene
CID 145174551

Frequently Asked Questions

What is the IUPAC name of hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane?
The IUPAC name of hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane (CID 123696902) is hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane.
What is the SMILES notation for hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane?
The canonical SMILES for hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane is CC=CC(=CCC)S(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane?
The InChIKey is KWMMCTPGLSBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24S/c1-4-12-18(13-5-2)21(3,19-14-8-6-9-15-19)20-16-10-7-11-17-20/h4,6-17H,5H2,1-3H3.
What are the key properties of hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane?
hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane has a molecular weight of 296.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,4-dien-4-yl-methyl-diphenyl-λ4-sulfane is sourced from PubChem (CID 123696902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).