3-(3,3,3-trifluoropropylsulfanyl)butanoic acid

C7H11F3O2S — CID 66136270

IUPAC3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-5(4-6(11)12)13-3-2-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyBJDHECKJZZDKRM-UHFFFAOYSA-N
MW216.22 g/mol
LogP2.54
Rot. Bonds5

About 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid

3-(3,3,3-trifluoropropylsulfanyl)butanoic acid (PubChem CID 66136270) has the molecular formula C7H11F3O2S and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
PubChem CID66136270
Molecular FormulaC7H11F3O2S
Molecular Weight216.22 g/mol
Exact Mass216.04
IUPAC Name3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCC(F)(F)F
InChIInChI=1S/C7H11F3O2S/c1-5(4-6(11)12)13-3-2-7(8,9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyBJDHECKJZZDKRM-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid 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 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid (CID 66136270) is 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid is CC(CC(=O)O)SCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
The InChIKey is BJDHECKJZZDKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2S/c1-5(4-6(11)12)13-3-2-7(8,9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid?
3-(3,3,3-trifluoropropylsulfanyl)butanoic acid has a molecular weight of 216.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylsulfanyl)butanoic acid is sourced from PubChem (CID 66136270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).