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

C11H12FNO2S — CID 68806333

IUPAC4-fluoro-2-thiomorpholin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCSCC1
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyXUYCXCYFUVYNHQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.08
Rot. Bonds2

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

4-fluoro-2-thiomorpholin-4-ylbenzoic acid (PubChem CID 68806333) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-fluoro-2-thiomorpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-thiomorpholin-4-ylbenzoic acid
PubChem CID68806333
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name4-fluoro-2-thiomorpholin-4-ylbenzoic acid
SMILESO=C(O)c1ccc(F)cc1N1CCSCC1
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyXUYCXCYFUVYNHQ-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The IUPAC name of 4-fluoro-2-thiomorpholin-4-ylbenzoic acid (CID 68806333) is 4-fluoro-2-thiomorpholin-4-ylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The canonical SMILES for 4-fluoro-2-thiomorpholin-4-ylbenzoic acid is O=C(O)c1ccc(F)cc1N1CCSCC1.
What is the InChIKey of 4-fluoro-2-thiomorpholin-4-ylbenzoic acid?
The InChIKey is XUYCXCYFUVYNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 4-fluoro-2-thiomorpholin-4-ylbenzoic acid?
4-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 4-fluoro-2-thiomorpholin-4-ylbenzoic acid is sourced from PubChem (CID 68806333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).