(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene

C12H20S — CID 134321964

IUPAC(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene
SMILESC=C(C)C(C)/C(=C\C=C/C)SCC
InChIInChI=1S/C12H20S/c1-6-8-9-12(13-7-2)11(5)10(3)4/h6,8-9,11H,3,7H2,1-2,4-5H3/b8-6-,12-9+
InChIKeyRDZRMAJLWWCLKG-ZHAQITPWSA-N
MW196.36 g/mol
LogP4.41
Rot. Bonds5

About (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene

(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene (PubChem CID 134321964) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene.

Molecular Properties

Compound Name(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene
PubChem CID134321964
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene
SMILESC=C(C)C(C)/C(=C\C=C/C)SCC
InChIInChI=1S/C12H20S/c1-6-8-9-12(13-7-2)11(5)10(3)4/h6,8-9,11H,3,7H2,1-2,4-5H3/b8-6-,12-9+
InChIKeyRDZRMAJLWWCLKG-ZHAQITPWSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
2-[(2Z,3Z,5Z)-2-(fluoromethylidene)hepta-3,5-dienyl]sulfanyl-1-methylcyclohepta-1,3,5-triene
CID 139457504
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
(Z)-5-fluoro-6-methyl-1-methylsulfanylhept-3-ene
CID 144197213
(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 146633819
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
2-(Ethylsulfanylmethyl)-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 156896275

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene?
The IUPAC name of (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene (CID 134321964) is (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene.
What is the SMILES notation for (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene?
The canonical SMILES for (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene is C=C(C)C(C)/C(=C\C=C/C)SCC.
What is the InChIKey of (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene?
The InChIKey is RDZRMAJLWWCLKG-ZHAQITPWSA-N. The full InChI is InChI=1S/C12H20S/c1-6-8-9-12(13-7-2)11(5)10(3)4/h6,8-9,11H,3,7H2,1-2,4-5H3/b8-6-,12-9+.
What are the key properties of (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene?
(4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene has a molecular weight of 196.36 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-4-ethylsulfanyl-2,3-dimethylocta-1,4,6-triene is sourced from PubChem (CID 134321964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).