(3E,6Z)-3-propylsulfanylocta-1,3,6-triene

C11H18S — CID 143350458

IUPAC(3E,6Z)-3-propylsulfanylocta-1,3,6-triene
SMILESC=C/C(=C\C/C=C\C)SCCC
InChIInChI=1S/C11H18S/c1-4-7-8-9-11(6-3)12-10-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+
InChIKeyJODXAUVDEYGFCK-RGSRAZRCSA-N
MW182.33 g/mol
LogP4.17
Rot. Bonds6

About (3E,6Z)-3-propylsulfanylocta-1,3,6-triene

(3E,6Z)-3-propylsulfanylocta-1,3,6-triene (PubChem CID 143350458) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (3E,6Z)-3-propylsulfanylocta-1,3,6-triene.

Molecular Properties

Compound Name(3E,6Z)-3-propylsulfanylocta-1,3,6-triene
PubChem CID143350458
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(3E,6Z)-3-propylsulfanylocta-1,3,6-triene
SMILESC=C/C(=C\C/C=C\C)SCCC
InChIInChI=1S/C11H18S/c1-4-7-8-9-11(6-3)12-10-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+
InChIKeyJODXAUVDEYGFCK-RGSRAZRCSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-3-propylsulfanylocta-1,3,6-triene?
The IUPAC name of (3E,6Z)-3-propylsulfanylocta-1,3,6-triene (CID 143350458) is (3E,6Z)-3-propylsulfanylocta-1,3,6-triene.
What is the SMILES notation for (3E,6Z)-3-propylsulfanylocta-1,3,6-triene?
The canonical SMILES for (3E,6Z)-3-propylsulfanylocta-1,3,6-triene is C=C/C(=C\C/C=C\C)SCCC.
What is the InChIKey of (3E,6Z)-3-propylsulfanylocta-1,3,6-triene?
The InChIKey is JODXAUVDEYGFCK-RGSRAZRCSA-N. The full InChI is InChI=1S/C11H18S/c1-4-7-8-9-11(6-3)12-10-5-2/h4,6-7,9H,3,5,8,10H2,1-2H3/b7-4-,11-9+.
What are the key properties of (3E,6Z)-3-propylsulfanylocta-1,3,6-triene?
(3E,6Z)-3-propylsulfanylocta-1,3,6-triene has a molecular weight of 182.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-3-propylsulfanylocta-1,3,6-triene is sourced from PubChem (CID 143350458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).