(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene

C9H14S — CID 130410451

IUPAC(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)SCC
InChIInChI=1S/C9H14S/c1-4-7-8-9(5-2)10-6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4-,9-8+
InChIKeyDNAOWCAYVNACRJ-NKUJDFQBSA-N
MW154.28 g/mol
LogP3.39
Rot. Bonds4

About (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene

(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene (PubChem CID 130410451) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene
PubChem CID130410451
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)SCC
InChIInChI=1S/C9H14S/c1-4-7-8-9(5-2)10-6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4-,9-8+
InChIKeyDNAOWCAYVNACRJ-NKUJDFQBSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene (CID 130410451) is (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene is C=C/C(=C\C=C/C)SCC.
What is the InChIKey of (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene?
The InChIKey is DNAOWCAYVNACRJ-NKUJDFQBSA-N. The full InChI is InChI=1S/C9H14S/c1-4-7-8-9(5-2)10-6-3/h4-5,7-8H,2,6H2,1,3H3/b7-4-,9-8+.
What are the key properties of (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene?
(3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene has a molecular weight of 154.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 130410451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).