[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene

C13H14S2 — CID 142317900

IUPAC[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
SMILESC=C/C(=C\C=C/C)SSc1ccccc1
InChIInChI=1S/C13H14S2/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h3-11H,2H2,1H3/b5-3-,12-9+
InChIKeyAZJTXUGDUVJHCY-FNNBZGKSSA-N
MW234.39 g/mol
LogP5.07
Rot. Bonds5

About [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene

[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene (PubChem CID 142317900) has the molecular formula C13H14S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene.

Molecular Properties

Compound Name[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
PubChem CID142317900
Molecular FormulaC13H14S2
Molecular Weight234.39 g/mol
Exact Mass234.05
IUPAC Name[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
SMILESC=C/C(=C\C=C/C)SSc1ccccc1
InChIInChI=1S/C13H14S2/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h3-11H,2H2,1H3/b5-3-,12-9+
InChIKeyAZJTXUGDUVJHCY-FNNBZGKSSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
CID 145144491
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-2-methylbenzo[f][1]benzothiole
CID 166763410
[(3E,5Z)-3-ethenyl-2-methylhepta-3,5-dien-2-yl]benzene
CID 142292724
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N-phenylhydroxylamine
CID 144754193
ethane;[(3E,5Z)-3-ethenyl-2-phenylhepta-3,5-dien-2-yl]benzene
CID 163276575

Frequently Asked Questions

What is the IUPAC name of [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene?
The IUPAC name of [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene (CID 142317900) is [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene.
What is the SMILES notation for [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene?
The canonical SMILES for [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene is C=C/C(=C\C=C/C)SSc1ccccc1.
What is the InChIKey of [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene?
The InChIKey is AZJTXUGDUVJHCY-FNNBZGKSSA-N. The full InChI is InChI=1S/C13H14S2/c1-3-5-9-12(4-2)14-15-13-10-7-6-8-11-13/h3-11H,2H2,1H3/b5-3-,12-9+.
What are the key properties of [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene?
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene has a molecular weight of 234.39 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene is sourced from PubChem (CID 142317900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).