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

C13H14N2S2 — CID 142052277

IUPAC5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol
SMILESC=CC(=C\C=C/C)/N=N/c1cc(S)cc(S)c1
InChIInChI=1S/C13H14N2S2/c1-3-5-6-10(4-2)14-15-11-7-12(16)9-13(17)8-11/h3-9,16-17H,2H2,1H3/b5-3-,10-6+,15-14+
InChIKeyNUZVKTCJNLAYQG-INEXMFFJSA-N
MW262.40 g/mol
LogP4.99
Rot. Bonds4

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

5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol (PubChem CID 142052277) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol.

Molecular Properties

Compound Name5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol
PubChem CID142052277
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol
SMILESC=CC(=C\C=C/C)/N=N/c1cc(S)cc(S)c1
InChIInChI=1S/C13H14N2S2/c1-3-5-6-10(4-2)14-15-11-7-12(16)9-13(17)8-11/h3-9,16-17H,2H2,1H3/b5-3-,10-6+,15-14+
InChIKeyNUZVKTCJNLAYQG-INEXMFFJSA-N
XLogP4.99
TPSA24.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-diol
CID 167030744
4-[[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 130410788
[2-[(E)-but-2-en-2-yl]-2,3-dihydro-1H-perimidin-6-yl]-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]naphthalen-1-yl]diazene
CID 145428544
[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]diazenyl]phenyl]diazene
CID 138655346
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
ethane;3-[[(3E)-5-methylhexa-1,3,5-trien-3-yl]diazenyl]aniline
CID 171801546
(3E,5Z)-3-iodohepta-1,3,5-triene
CID 89257521
ethane;(2E,4Z)-2-ethenyl-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]hepta-2,4-dien-1-imine
CID 142960447
[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-phenyldiazene
CID 126603537

Frequently Asked Questions

What is the IUPAC name of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol?
The IUPAC name of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol (CID 142052277) is 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol.
What is the SMILES notation for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol?
The canonical SMILES for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol is C=CC(=C\C=C/C)/N=N/c1cc(S)cc(S)c1.
What is the InChIKey of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol?
The InChIKey is NUZVKTCJNLAYQG-INEXMFFJSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-3-5-6-10(4-2)14-15-11-7-12(16)9-13(17)8-11/h3-9,16-17H,2H2,1H3/b5-3-,10-6+,15-14+.
What are the key properties of 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol?
5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol has a molecular weight of 262.40 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]diazenyl]benzene-1,3-dithiol is sourced from PubChem (CID 142052277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).