3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid

C12H12F3NO2S — CID 137353606

IUPAC3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCSCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
InChIKeyLJBRUJKUUWMSDU-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.96
Rot. Bonds2

About 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid

3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid (PubChem CID 137353606) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
PubChem CID137353606
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCSCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
InChIKeyLJBRUJKUUWMSDU-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 155804240
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
5-[4-(3,5-dicarboxyphenyl)piperazin-1-yl]benzene-1,3-dicarboxylic acid
CID 122230788
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-phenylmethanone
CID 42705379
2-thiomorpholin-4-yl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 165489330
3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(trifluoromethyl)benzamide
CID 141147106
3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
CID 61351151
5-(azepan-1-yl)benzene-1,3-dicarboxylic acid
CID 79694523
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
2-thiomorpholin-4-yl-5-(trifluoromethyl)benzamide
CID 152584418
3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoic acid
CID 67213701

Frequently Asked Questions

What is the IUPAC name of 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid (CID 137353606) is 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(N2CCSCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid?
The InChIKey is LJBRUJKUUWMSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18).
What are the key properties of 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid?
3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid has a molecular weight of 291.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiomorpholin-4-yl-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 137353606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).