1-[2-(trifluoromethylsulfinyl)ethoxy]butane

C7H13F3O2S — CID 135019025

IUPAC1-[2-(trifluoromethylsulfinyl)ethoxy]butane
SMILESCCCCOCCS(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-2-3-4-12-5-6-13(11)7(8,9)10/h2-6H2,1H3
InChIKeyBRENPRYNSVKXGH-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.07
Rot. Bonds6

About 1-[2-(trifluoromethylsulfinyl)ethoxy]butane

1-[2-(trifluoromethylsulfinyl)ethoxy]butane (PubChem CID 135019025) has the molecular formula C7H13F3O2S and a molecular weight of 218.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfinyl)ethoxy]butane.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfinyl)ethoxy]butane
PubChem CID135019025
Molecular FormulaC7H13F3O2S
Molecular Weight218.24 g/mol
Exact Mass218.06
IUPAC Name1-[2-(trifluoromethylsulfinyl)ethoxy]butane
SMILESCCCCOCCS(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O2S/c1-2-3-4-12-5-6-13(11)7(8,9)10/h2-6H2,1H3
InChIKeyBRENPRYNSVKXGH-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(trifluoromethylsulfinyl)ethoxy]butane?
The IUPAC name of 1-[2-(trifluoromethylsulfinyl)ethoxy]butane (CID 135019025) is 1-[2-(trifluoromethylsulfinyl)ethoxy]butane.
What is the SMILES notation for 1-[2-(trifluoromethylsulfinyl)ethoxy]butane?
The canonical SMILES for 1-[2-(trifluoromethylsulfinyl)ethoxy]butane is CCCCOCCS(=O)C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfinyl)ethoxy]butane?
The InChIKey is BRENPRYNSVKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O2S/c1-2-3-4-12-5-6-13(11)7(8,9)10/h2-6H2,1H3.
What are the key properties of 1-[2-(trifluoromethylsulfinyl)ethoxy]butane?
1-[2-(trifluoromethylsulfinyl)ethoxy]butane has a molecular weight of 218.24 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfinyl)ethoxy]butane is sourced from PubChem (CID 135019025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).