bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane

C19H22S — CID 142310236

IUPACbis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
SMILESC=C/C=C(\C=C)S(C)(/C(C=C)=C/C=C)c1ccccc1
InChIInChI=1S/C19H22S/c1-6-13-17(8-3)20(5,18(9-4)14-7-2)19-15-11-10-12-16-19/h6-16H,1-4H2,5H3/b17-13+,18-14+
InChIKeyLSCCLORCZRESAT-HBKJEHTGSA-N
MW282.45 g/mol
LogP5.99
Rot. Bonds7

About bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane

bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane (PubChem CID 142310236) has the molecular formula C19H22S and a molecular weight of 282.45 g/mol. Its IUPAC name is bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane.

Molecular Properties

Compound Namebis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
PubChem CID142310236
Molecular FormulaC19H22S
Molecular Weight282.45 g/mol
Exact Mass282.14
IUPAC Namebis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
SMILESC=C/C=C(\C=C)S(C)(/C(C=C)=C/C=C)c1ccccc1
InChIInChI=1S/C19H22S/c1-6-13-17(8-3)20(5,18(9-4)14-7-2)19-15-11-10-12-16-19/h6-16H,1-4H2,5H3/b17-13+,18-14+
InChIKeyLSCCLORCZRESAT-HBKJEHTGSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
CID 145127504
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
N-[(3E)-hexa-1,3,5-trien-3-yl]benzenesulfonamide
CID 142835485
(2Z)-2-(benzenesulfonyl)penta-2,4-dienoic acid
CID 90286525
[(3Z)-hexa-1,3,5-trien-3-yl]-diphenylborane
CID 142331512
(4Z)-4-ethenyl-1-phenylhepta-4,6-dien-1-ol
CID 142924342
ethane;[(3E)-3-ethenylhexa-3,5-dien-2-yl]benzene;methane
CID 177324817
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
dihydroxy-methyl-phenyl-λ4-sulfane
CID 58227647
ethane;[(5E)-5-ethenylocta-5,7-dien-4-yl]benzene;methane
CID 142240938
N-ethylethanamine;penta-2,4-dien-2-ylsulfonylbenzene
CID 175107138

Frequently Asked Questions

What is the IUPAC name of bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane?
The IUPAC name of bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane (CID 142310236) is bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane.
What is the SMILES notation for bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane?
The canonical SMILES for bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane is C=C/C=C(\C=C)S(C)(/C(C=C)=C/C=C)c1ccccc1.
What is the InChIKey of bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane?
The InChIKey is LSCCLORCZRESAT-HBKJEHTGSA-N. The full InChI is InChI=1S/C19H22S/c1-6-13-17(8-3)20(5,18(9-4)14-7-2)19-15-11-10-12-16-19/h6-16H,1-4H2,5H3/b17-13+,18-14+.
What are the key properties of bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane?
bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane has a molecular weight of 282.45 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane is sourced from PubChem (CID 142310236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).