3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid

C14H16F3NO2S2 — CID 102573476

IUPAC3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid
SMILESCCSC(SCC)=C(Cc1cccnc1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S2/c1-3-21-13(22-4-2)10(14(15,16)17)8-9-6-5-7-18-11(9)12(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyLQVZVAMDLIZJBC-UHFFFAOYSA-N
MW351.42 g/mol
LogP4.60
Rot. Bonds7

About 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid

3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid (PubChem CID 102573476) has the molecular formula C14H16F3NO2S2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid
PubChem CID102573476
Molecular FormulaC14H16F3NO2S2
Molecular Weight351.42 g/mol
Exact Mass351.06
IUPAC Name3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid
SMILESCCSC(SCC)=C(Cc1cccnc1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S2/c1-3-21-13(22-4-2)10(14(15,16)17)8-9-6-5-7-18-11(9)12(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyLQVZVAMDLIZJBC-UHFFFAOYSA-N
XLogP4.60
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic 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-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid (CID 102573476) is 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid is CCSC(SCC)=C(Cc1cccnc1C(=O)O)C(F)(F)F.
What is the InChIKey of 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid?
The InChIKey is LQVZVAMDLIZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S2/c1-3-21-13(22-4-2)10(14(15,16)17)8-9-6-5-7-18-11(9)12(19)20/h5-7H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid?
3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-bis(ethylsulfanyl)-2-(trifluoromethyl)prop-2-enyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 102573476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).