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

C9H14S — CID 142123438

IUPAC(1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene
SMILESC/C=C\C=C/C=C/SCC
InChIInChI=1S/C9H14S/c1-3-5-6-7-8-9-10-4-2/h3,5-9H,4H2,1-2H3/b5-3-,7-6-,9-8+
InChIKeyLFXBMOHEXCASHI-BBMAVBMISA-N
MW154.28 g/mol
LogP3.39
Rot. Bonds4

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

(1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene (PubChem CID 142123438) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene
PubChem CID142123438
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene
SMILESC/C=C\C=C/C=C/SCC
InChIInChI=1S/C9H14S/c1-3-5-6-7-8-9-10-4-2/h3,5-9H,4H2,1-2H3/b5-3-,7-6-,9-8+
InChIKeyLFXBMOHEXCASHI-BBMAVBMISA-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 (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene?
The IUPAC name of (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene (CID 142123438) is (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene is C/C=C\C=C/C=C/SCC.
What is the InChIKey of (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene?
The InChIKey is LFXBMOHEXCASHI-BBMAVBMISA-N. The full InChI is InChI=1S/C9H14S/c1-3-5-6-7-8-9-10-4-2/h3,5-9H,4H2,1-2H3/b5-3-,7-6-,9-8+.
What are the key properties of (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene?
(1E,3Z,5Z)-1-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 (1E,3Z,5Z)-1-ethylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142123438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).