2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid

C5H5F3O2S — CID 14812099

IUPAC2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid
SMILESC=C(SCC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-3(5(6,7)8)11-2-4(9)10/h1-2H2,(H,9,10)
InChIKeySTYKCKMAWVUGEO-UHFFFAOYSA-N
MW186.15 g/mol
LogP1.88
Rot. Bonds3

About 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid

2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid (PubChem CID 14812099) has the molecular formula C5H5F3O2S and a molecular weight of 186.15 g/mol. Its IUPAC name is 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid
PubChem CID14812099
Molecular FormulaC5H5F3O2S
Molecular Weight186.15 g/mol
Exact Mass186.00
IUPAC Name2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid
SMILESC=C(SCC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O2S/c1-3(5(6,7)8)11-2-4(9)10/h1-2H2,(H,9,10)
InChIKeySTYKCKMAWVUGEO-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic 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-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid?
The IUPAC name of 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid (CID 14812099) is 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid is C=C(SCC(=O)O)C(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid?
The InChIKey is STYKCKMAWVUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O2S/c1-3(5(6,7)8)11-2-4(9)10/h1-2H2,(H,9,10).
What are the key properties of 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid?
2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid has a molecular weight of 186.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoroprop-1-en-2-ylsulfanyl)acetic acid is sourced from PubChem (CID 14812099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).