1-(trifluoromethylsulfinyl)octane

C9H17F3OS — CID 23236806

IUPAC1-(trifluoromethylsulfinyl)octane
SMILESCCCCCCCCS(=O)C(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-2-3-4-5-6-7-8-14(13)9(10,11)12/h2-8H2,1H3
InChIKeyROCUOMMNDIWDBJ-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.62
Rot. Bonds7

About 1-(trifluoromethylsulfinyl)octane

1-(trifluoromethylsulfinyl)octane (PubChem CID 23236806) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-(trifluoromethylsulfinyl)octane.

Molecular Properties

Compound Name1-(trifluoromethylsulfinyl)octane
PubChem CID23236806
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name1-(trifluoromethylsulfinyl)octane
SMILESCCCCCCCCS(=O)C(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-2-3-4-5-6-7-8-14(13)9(10,11)12/h2-8H2,1H3
InChIKeyROCUOMMNDIWDBJ-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(trifluoromethylsulfinyl)octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfinyl)octane?
The IUPAC name of 1-(trifluoromethylsulfinyl)octane (CID 23236806) is 1-(trifluoromethylsulfinyl)octane.
What is the SMILES notation for 1-(trifluoromethylsulfinyl)octane?
The canonical SMILES for 1-(trifluoromethylsulfinyl)octane is CCCCCCCCS(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfinyl)octane?
The InChIKey is ROCUOMMNDIWDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-2-3-4-5-6-7-8-14(13)9(10,11)12/h2-8H2,1H3.
What are the key properties of 1-(trifluoromethylsulfinyl)octane?
1-(trifluoromethylsulfinyl)octane has a molecular weight of 230.29 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfinyl)octane is sourced from PubChem (CID 23236806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).