(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid

C11H9F3O2S — CID 170873008

IUPAC(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O2S/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6+
InChIKeyJCSJYPAGKTUXQI-VOTSOKGWSA-N
MW262.25 g/mol
LogP3.79
Rot. Bonds3

About (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid (PubChem CID 170873008) has the molecular formula C11H9F3O2S and a molecular weight of 262.25 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
PubChem CID170873008
Molecular FormulaC11H9F3O2S
Molecular Weight262.25 g/mol
Exact Mass262.03
IUPAC Name(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C11H9F3O2S/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6+
InChIKeyJCSJYPAGKTUXQI-VOTSOKGWSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic 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 (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid (CID 170873008) is (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid is C/C(=C\c1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
The InChIKey is JCSJYPAGKTUXQI-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9F3O2S/c1-7(10(15)16)6-8-2-4-9(5-3-8)17-11(12,13)14/h2-6H,1H3,(H,15,16)/b7-6+.
What are the key properties of (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid has a molecular weight of 262.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170873008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).