3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid

C9H5F3O2S — CID 142647603

IUPAC3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
SMILESO=C(O)c1c2cc(C(F)(F)F)cc1SC2
InChIInChI=1S/C9H5F3O2S/c10-9(11,12)5-1-4-3-15-6(2-5)7(4)8(13)14/h1-2H,3H2,(H,13,14)
InChIKeyOWJJXLCMAMWVOP-UHFFFAOYSA-N
MW234.20 g/mol
LogP3.01
Rot. Bonds1

About 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid

3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid (PubChem CID 142647603) has the molecular formula C9H5F3O2S and a molecular weight of 234.20 g/mol. Its IUPAC name is 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
PubChem CID142647603
Molecular FormulaC9H5F3O2S
Molecular Weight234.20 g/mol
Exact Mass234.00
IUPAC Name3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid
SMILESO=C(O)c1c2cc(C(F)(F)F)cc1SC2
InChIInChI=1S/C9H5F3O2S/c10-9(11,12)5-1-4-3-15-6(2-5)7(4)8(13)14/h1-2H,3H2,(H,13,14)
InChIKeyOWJJXLCMAMWVOP-UHFFFAOYSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid (CID 142647603) is 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid is O=C(O)c1c2cc(C(F)(F)F)cc1SC2.
What is the InChIKey of 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
The InChIKey is OWJJXLCMAMWVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2S/c10-9(11,12)5-1-4-3-15-6(2-5)7(4)8(13)14/h1-2H,3H2,(H,13,14).
What are the key properties of 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid?
3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid has a molecular weight of 234.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-6-thiabicyclo[3.2.1]octa-1(8),2,4-triene-8-carboxylic acid is sourced from PubChem (CID 142647603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).