8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene

C13H24OS — CID 71335284

IUPAC8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene
SMILESC=CCCCC=CCOCCSC(C)C
InChIInChI=1S/C13H24OS/c1-4-5-6-7-8-9-10-14-11-12-15-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyPSESCQPMGDJBEA-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.06
Rot. Bonds10

About 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene

8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene (PubChem CID 71335284) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene.

Molecular Properties

Compound Name8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene
PubChem CID71335284
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene
SMILESC=CCCCC=CCOCCSC(C)C
InChIInChI=1S/C13H24OS/c1-4-5-6-7-8-9-10-14-11-12-15-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyPSESCQPMGDJBEA-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene?
The IUPAC name of 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene (CID 71335284) is 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene.
What is the SMILES notation for 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene?
The canonical SMILES for 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene is C=CCCCC=CCOCCSC(C)C.
What is the InChIKey of 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene?
The InChIKey is PSESCQPMGDJBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-4-5-6-7-8-9-10-14-11-12-15-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3.
What are the key properties of 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene?
8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene has a molecular weight of 228.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-propan-2-ylsulfanylethoxy)octa-1,6-diene is sourced from PubChem (CID 71335284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).