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

C8H12S — CID 142113048

IUPAC(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene
SMILESC=C/C=C\C=C\SCC
InChIInChI=1S/C8H12S/c1-3-5-6-7-8-9-4-2/h3,5-8H,1,4H2,2H3/b6-5-,8-7+
InChIKeyYCPOFLBUCMZPPT-IGTJQSIKSA-N
MW140.25 g/mol
LogP3.00
Rot. Bonds4

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

(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene (PubChem CID 142113048) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene
PubChem CID142113048
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene
SMILESC=C/C=C\C=C\SCC
InChIInChI=1S/C8H12S/c1-3-5-6-7-8-9-4-2/h3,5-8H,1,4H2,2H3/b6-5-,8-7+
InChIKeyYCPOFLBUCMZPPT-IGTJQSIKSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 53.00
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)-1-ethylsulfanylhexa-1,3,5-triene?
The IUPAC name of (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene (CID 142113048) is (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene?
The canonical SMILES for (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene is C=C/C=C\C=C\SCC.
What is the InChIKey of (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene?
The InChIKey is YCPOFLBUCMZPPT-IGTJQSIKSA-N. The full InChI is InChI=1S/C8H12S/c1-3-5-6-7-8-9-4-2/h3,5-8H,1,4H2,2H3/b6-5-,8-7+.
What are the key properties of (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene?
(1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene has a molecular weight of 140.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-ethylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 142113048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).