[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene

C16H22S2 — CID 87471921

IUPAC[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
SMILESCC(C)=CCC/C(C)=C/CSSc1ccccc1
InChIInChI=1S/C16H22S2/c1-14(2)8-7-9-15(3)12-13-17-18-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyJGQBBWLOAZQEEL-NTCAYCPXSA-N
MW278.49 g/mol
LogP6.12
Rot. Bonds7

About [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene

[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene (PubChem CID 87471921) has the molecular formula C16H22S2 and a molecular weight of 278.49 g/mol. Its IUPAC name is [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene.

Molecular Properties

Compound Name[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
PubChem CID87471921
Molecular FormulaC16H22S2
Molecular Weight278.49 g/mol
Exact Mass278.12
IUPAC Name[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene
SMILESCC(C)=CCC/C(C)=C/CSSc1ccccc1
InChIInChI=1S/C16H22S2/c1-14(2)8-7-9-15(3)12-13-17-18-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+
InChIKeyJGQBBWLOAZQEEL-NTCAYCPXSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene with MolForge

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Related Compounds

[(2E)-3,8-dimethylnona-2,7-dienyl]sulfanylbenzene
CID 101174160
S-phenyl (3E)-4,8-dimethylnona-3,7-dienethioate
CID 10540304
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
[(2E)-3,7-dimethylocta-2,6-dienyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 101370952
(2Z,5E)-2-[4,4-bis(phenylsulfanyl)pentylidene]-6,10-dimethylundeca-5,9-dien-1-ol
CID 11070884
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
[5,9-bis(benzenesulfonyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylbenzene
CID 69118499
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
[(3E)-4,8-dimethyl-1-phenylsulfanylnona-3,7-dien-2-yl] acetate
CID 11758966

Frequently Asked Questions

What is the IUPAC name of [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene?
The IUPAC name of [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene (CID 87471921) is [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene.
What is the SMILES notation for [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene?
The canonical SMILES for [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene is CC(C)=CCC/C(C)=C/CSSc1ccccc1.
What is the InChIKey of [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene?
The InChIKey is JGQBBWLOAZQEEL-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H22S2/c1-14(2)8-7-9-15(3)12-13-17-18-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+.
What are the key properties of [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene?
[[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene has a molecular weight of 278.49 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2E)-3,7-dimethylocta-2,6-dienyl]disulfanyl]benzene is sourced from PubChem (CID 87471921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).