cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane

C19H30S — CID 123373843

IUPACcyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane
SMILESC=CCC(C=C)S(C)(CCCC=CC)C1C=CC=CC1
InChIInChI=1S/C19H30S/c1-5-8-9-13-17-20(4,18(7-3)14-6-2)19-15-11-10-12-16-19/h5-8,10-12,15,18-19H,2-3,9,13-14,16-17H2,1,4H3
InChIKeyLWOYWHWGDRIVIA-UHFFFAOYSA-N
MW290.52 g/mol
LogP5.79
Rot. Bonds9

About cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane

cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane (PubChem CID 123373843) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane
PubChem CID123373843
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Namecyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane
SMILESC=CCC(C=C)S(C)(CCCC=CC)C1C=CC=CC1
InChIInChI=1S/C19H30S/c1-5-8-9-13-17-20(4,18(7-3)14-6-2)19-15-11-10-12-16-19/h5-8,10-12,15,18-19H,2-3,9,13-14,16-17H2,1,4H3
InChIKeyLWOYWHWGDRIVIA-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Pentylthiapyran
CID 526620
2,6-ditert-butyl-2H-thiopyran
CID 12513623
(Z)-7-methylsulfanyl-hept-3-ene
CID 13527978
(E)-1-methylsulfanylhept-3-ene
CID 14024901
6-ethyl-2H-thiopyran
CID 19737637
1-Propenylpropylsulphide
CID 53869957
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
1-Ethylsulfanyl-5,5,6-trifluorocyclohexa-1,3-diene
CID 141547691
1-Ethylsulfanyl-4-fluorocyclohexa-1,3-diene
CID 144390204
(3Z,7Z,9E)-10-fluoro-3-[(1Z,3E)-4-fluoropenta-1,3-dienyl]-6-methylidene-1-thiacycloundeca-3,7,9-triene
CID 167281450
Cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium
CID 169012938

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane?
The IUPAC name of cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane (CID 123373843) is cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane.
What is the SMILES notation for cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane?
The canonical SMILES for cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane is C=CCC(C=C)S(C)(CCCC=CC)C1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane?
The InChIKey is LWOYWHWGDRIVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30S/c1-5-8-9-13-17-20(4,18(7-3)14-6-2)19-15-11-10-12-16-19/h5-8,10-12,15,18-19H,2-3,9,13-14,16-17H2,1,4H3.
What are the key properties of cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane?
cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane has a molecular weight of 290.52 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-λ4-sulfane is sourced from PubChem (CID 123373843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).