5-fluoro-2-thiomorpholin-4-ylbenzoic acid

C11H12FNO2S — CID 171782891

IUPAC5-fluoro-2-thiomorpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCSCC1
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyIIRLNVFJHRPCBN-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.08
Rot. Bonds2

About 5-fluoro-2-thiomorpholin-4-ylbenzoic acid

5-fluoro-2-thiomorpholin-4-ylbenzoic acid (PubChem CID 171782891) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-fluoro-2-thiomorpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name5-fluoro-2-thiomorpholin-4-ylbenzoic acid
PubChem CID171782891
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name5-fluoro-2-thiomorpholin-4-ylbenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCSCC1
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyIIRLNVFJHRPCBN-UHFFFAOYSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-thiomorpholin-4-ylbenzoic acid
CID 12784668
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
CID 63534808
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 62776916
2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686313
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
4-[2-(bromomethyl)-4-fluorophenyl]thiomorpholine
CID 107079726

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The IUPAC name of 5-fluoro-2-thiomorpholin-4-ylbenzoic acid (CID 171782891) is 5-fluoro-2-thiomorpholin-4-ylbenzoic acid.
What is the SMILES notation for 5-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The canonical SMILES for 5-fluoro-2-thiomorpholin-4-ylbenzoic acid is O=C(O)c1cc(F)ccc1N1CCSCC1.
What is the InChIKey of 5-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The InChIKey is IIRLNVFJHRPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-8-1-2-10(9(7-8)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 5-fluoro-2-thiomorpholin-4-ylbenzoic acid?
5-fluoro-2-thiomorpholin-4-ylbenzoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-thiomorpholin-4-ylbenzoic acid is sourced from PubChem (CID 171782891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).