4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene

C13H26S2 — CID 90205955

IUPAC4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene
SMILESC=CCC(CC)(CC)CSSCCCC
InChIInChI=1S/C13H26S2/c1-5-9-11-14-15-12-13(7-3,8-4)10-6-2/h6H,2,5,7-12H2,1,3-4H3
InChIKeyZIXCERVRQSHLLZ-UHFFFAOYSA-N
MW246.48 g/mol
LogP5.55
Rot. Bonds10

About 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene

4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene (PubChem CID 90205955) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene.

Molecular Properties

Compound Name4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene
PubChem CID90205955
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene
SMILESC=CCC(CC)(CC)CSSCCCC
InChIInChI=1S/C13H26S2/c1-5-9-11-14-15-12-13(7-3,8-4)10-6-2/h6H,2,5,7-12H2,1,3-4H3
InChIKeyZIXCERVRQSHLLZ-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.55
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 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene?
The IUPAC name of 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene (CID 90205955) is 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene.
What is the SMILES notation for 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene?
The canonical SMILES for 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene is C=CCC(CC)(CC)CSSCCCC.
What is the InChIKey of 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene?
The InChIKey is ZIXCERVRQSHLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-5-9-11-14-15-12-13(7-3,8-4)10-6-2/h6H,2,5,7-12H2,1,3-4H3.
What are the key properties of 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene?
4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene has a molecular weight of 246.48 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(butyldisulfanyl)methyl]-4-ethylhex-1-ene is sourced from PubChem (CID 90205955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).