1-(trifluoromethylsulfanyl)butane

C5H9F3S — CID 544786

IUPAC1-(trifluoromethylsulfanyl)butane
SMILESCCCCSC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyYAZOZCBGLHEBSI-UHFFFAOYSA-N
MW158.19 g/mol
LogP3.04
Rot. Bonds3

About 1-(trifluoromethylsulfanyl)butane

1-(trifluoromethylsulfanyl)butane (PubChem CID 544786) has the molecular formula C5H9F3S and a molecular weight of 158.19 g/mol. Its IUPAC name is 1-(trifluoromethylsulfanyl)butane.

Molecular Properties

Compound Name1-(trifluoromethylsulfanyl)butane
PubChem CID544786
Molecular FormulaC5H9F3S
Molecular Weight158.19 g/mol
Exact Mass158.04
IUPAC Name1-(trifluoromethylsulfanyl)butane
SMILESCCCCSC(F)(F)F
InChIInChI=1S/C5H9F3S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3
InChIKeyYAZOZCBGLHEBSI-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 53.04
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)butane?
The IUPAC name of 1-(trifluoromethylsulfanyl)butane (CID 544786) is 1-(trifluoromethylsulfanyl)butane.
What is the SMILES notation for 1-(trifluoromethylsulfanyl)butane?
The canonical SMILES for 1-(trifluoromethylsulfanyl)butane is CCCCSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfanyl)butane?
The InChIKey is YAZOZCBGLHEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3S/c1-2-3-4-9-5(6,7)8/h2-4H2,1H3.
What are the key properties of 1-(trifluoromethylsulfanyl)butane?
1-(trifluoromethylsulfanyl)butane has a molecular weight of 158.19 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfanyl)butane is sourced from PubChem (CID 544786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).