1-(trifluoromethyldisulfanyl)octane

C9H17F3S2 — CID 10490681

IUPAC1-(trifluoromethyldisulfanyl)octane
SMILESCCCCCCCCSSC(F)(F)F
InChIInChI=1S/C9H17F3S2/c1-2-3-4-5-6-7-8-13-14-9(10,11)12/h2-8H2,1H3
InChIKeyLNVCBPVBAPDFNG-UHFFFAOYSA-N
MW246.36 g/mol
LogP5.25
Rot. Bonds8

About 1-(trifluoromethyldisulfanyl)octane

1-(trifluoromethyldisulfanyl)octane (PubChem CID 10490681) has the molecular formula C9H17F3S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 1-(trifluoromethyldisulfanyl)octane.

Molecular Properties

Compound Name1-(trifluoromethyldisulfanyl)octane
PubChem CID10490681
Molecular FormulaC9H17F3S2
Molecular Weight246.36 g/mol
Exact Mass246.07
IUPAC Name1-(trifluoromethyldisulfanyl)octane
SMILESCCCCCCCCSSC(F)(F)F
InChIInChI=1S/C9H17F3S2/c1-2-3-4-5-6-7-8-13-14-9(10,11)12/h2-8H2,1H3
InChIKeyLNVCBPVBAPDFNG-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.36
LogP ≤ 55.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyldisulfanyl)octane?
The IUPAC name of 1-(trifluoromethyldisulfanyl)octane (CID 10490681) is 1-(trifluoromethyldisulfanyl)octane.
What is the SMILES notation for 1-(trifluoromethyldisulfanyl)octane?
The canonical SMILES for 1-(trifluoromethyldisulfanyl)octane is CCCCCCCCSSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethyldisulfanyl)octane?
The InChIKey is LNVCBPVBAPDFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3S2/c1-2-3-4-5-6-7-8-13-14-9(10,11)12/h2-8H2,1H3.
What are the key properties of 1-(trifluoromethyldisulfanyl)octane?
1-(trifluoromethyldisulfanyl)octane has a molecular weight of 246.36 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyldisulfanyl)octane is sourced from PubChem (CID 10490681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).