5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene

C13H22S — CID 123573552

IUPAC5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene
SMILESC=CC=CC(CC)=C(SC)C(C)CC
InChIInChI=1S/C13H22S/c1-6-9-10-12(8-3)13(14-5)11(4)7-2/h6,9-11H,1,7-8H2,2-5H3
InChIKeyPBOBTRHBQWLMOP-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.80
Rot. Bonds6

About 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene

5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene (PubChem CID 123573552) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene.

Molecular Properties

Compound Name5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene
PubChem CID123573552
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene
SMILESC=CC=CC(CC)=C(SC)C(C)CC
InChIInChI=1S/C13H22S/c1-6-9-10-12(8-3)13(14-5)11(4)7-2/h6,9-11H,1,7-8H2,2-5H3
InChIKeyPBOBTRHBQWLMOP-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.80
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 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene?
The IUPAC name of 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene (CID 123573552) is 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene.
What is the SMILES notation for 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene?
The canonical SMILES for 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene is C=CC=CC(CC)=C(SC)C(C)CC.
What is the InChIKey of 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene?
The InChIKey is PBOBTRHBQWLMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-6-9-10-12(8-3)13(14-5)11(4)7-2/h6,9-11H,1,7-8H2,2-5H3.
What are the key properties of 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene?
5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene has a molecular weight of 210.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-methyl-6-methylsulfanylnona-1,3,5-triene is sourced from PubChem (CID 123573552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).