2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid

C11H9ClF3NO3S — CID 1476065

IUPAC2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyWBAKUVAMGCUVGK-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 1476065) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID1476065
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19)
InChIKeyWBAKUVAMGCUVGK-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic 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 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 1476065) is 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WBAKUVAMGCUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-6-1-2-8(7(3-6)11(13,14)15)16-9(17)4-20-5-10(18)19/h1-3H,4-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 327.71 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 1476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).