1-(trifluoromethylsulfanyl)octane

C9H17F3S — CID 10680150

IUPAC1-(trifluoromethylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)F
InChIInChI=1S/C9H17F3S/c1-2-3-4-5-6-7-8-13-9(10,11)12/h2-8H2,1H3
InChIKeyGYGGZIDBGTXNCV-UHFFFAOYSA-N
MW214.30 g/mol
LogP4.60
Rot. Bonds7

About 1-(trifluoromethylsulfanyl)octane

1-(trifluoromethylsulfanyl)octane (PubChem CID 10680150) has the molecular formula C9H17F3S and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)octane.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)octane
PubChem CID10680150
Molecular FormulaC9H17F3S
Molecular Weight214.30 g/mol
Exact Mass214.10
IUPAC Name1-(trifluoromethylsulfanyl)octane
SMILESCCCCCCCCSC(F)(F)F
InChIInChI=1S/C9H17F3S/c1-2-3-4-5-6-7-8-13-9(10,11)12/h2-8H2,1H3
InChIKeyGYGGZIDBGTXNCV-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfanyl)octane?
The IUPAC name of 1-(trifluoromethylsulfanyl)octane (CID 10680150) is 1-(trifluoromethylsulfanyl)octane.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)octane?
The canonical SMILES for 1-(trifluoromethylsulfanyl)octane is CCCCCCCCSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)octane?
The InChIKey is GYGGZIDBGTXNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3S/c1-2-3-4-5-6-7-8-13-9(10,11)12/h2-8H2,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)octane?
1-(trifluoromethylsulfanyl)octane has a molecular weight of 214.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)octane is sourced from PubChem (CID 10680150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).