2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid

C10H6F3NO2S — CID 43153527

IUPAC2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1SCC(=O)O
InChIInChI=1S/C10H6F3NO2S/c11-10(12,13)7-1-2-8(6(3-7)4-14)17-5-9(15)16/h1-3H,5H2,(H,15,16)
InChIKeyKORDIPSUMNDNPC-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.75
Rot. Bonds3

About 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 43153527) has the molecular formula C10H6F3NO2S and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID43153527
Molecular FormulaC10H6F3NO2S
Molecular Weight261.22 g/mol
Exact Mass261.01
IUPAC Name2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1SCC(=O)O
InChIInChI=1S/C10H6F3NO2S/c11-10(12,13)7-1-2-8(6(3-7)4-14)17-5-9(15)16/h1-3H,5H2,(H,15,16)
InChIKeyKORDIPSUMNDNPC-UHFFFAOYSA-N
XLogP2.75
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-cyano-4-(trifluoromethyl)phenyl]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-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 43153527) is 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid is N#Cc1cc(C(F)(F)F)ccc1SCC(=O)O.
What is the InChIKey of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is KORDIPSUMNDNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2S/c11-10(12,13)7-1-2-8(6(3-7)4-14)17-5-9(15)16/h1-3H,5H2,(H,15,16).
What are the key properties of 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 261.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 43153527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).