8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene

C14H28S2 — CID 162715137

IUPAC8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSSC(C)(C)C
InChIInChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyZFFZHWYHBFLIBK-UHFFFAOYSA-N
MW260.51 g/mol
LogP5.94
Rot. Bonds7

About 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene

8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene (PubChem CID 162715137) has the molecular formula C14H28S2 and a molecular weight of 260.51 g/mol. Its IUPAC name is 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene.

Molecular Properties

Compound Name8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
PubChem CID162715137
Molecular FormulaC14H28S2
Molecular Weight260.51 g/mol
Exact Mass260.16
IUPAC Name8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
SMILESCC(C)=CCCC(C)CCSSC(C)(C)C
InChIInChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyZFFZHWYHBFLIBK-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The IUPAC name of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene (CID 162715137) is 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene.
What is the SMILES notation for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The canonical SMILES for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene is CC(C)=CCCC(C)CCSSC(C)(C)C.
What is the InChIKey of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
The InChIKey is ZFFZHWYHBFLIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S2/c1-12(2)8-7-9-13(3)10-11-15-16-14(4,5)6/h8,13H,7,9-11H2,1-6H3.
What are the key properties of 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene?
8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene has a molecular weight of 260.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butyldisulfanyl)-2,6-dimethyloct-2-ene is sourced from PubChem (CID 162715137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).