propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

C8H13F3O3S — CID 123881536

IUPACpropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCCCOC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-4-14-7(12)6-15(13)5-3-8(9,10)11/h2-6H2,1H3
InChIKeyUYQYCPCWNFBKEE-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.64
Rot. Bonds6

About propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate

propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (PubChem CID 123881536) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.

Molecular Properties

Compound Namepropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
PubChem CID123881536
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Namepropyl 2-(3,3,3-trifluoropropylsulfinyl)acetate
SMILESCCCOC(=O)CS(=O)CCC(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-2-4-14-7(12)6-15(13)5-3-8(9,10)11/h2-6H2,1H3
InChIKeyUYQYCPCWNFBKEE-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate 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 propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The IUPAC name of propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate (CID 123881536) is propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate.
What is the SMILES notation for propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The canonical SMILES for propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is CCCOC(=O)CS(=O)CCC(F)(F)F.
What is the InChIKey of propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
The InChIKey is UYQYCPCWNFBKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-2-4-14-7(12)6-15(13)5-3-8(9,10)11/h2-6H2,1H3.
What are the key properties of propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate?
propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate has a molecular weight of 246.25 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(3,3,3-trifluoropropylsulfinyl)acetate is sourced from PubChem (CID 123881536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).