2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid

C15H20FNO2S — CID 114834818

IUPAC2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCC(Cc1ccc(F)cc1)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H20FNO2S/c1-11(8-12-2-4-13(16)5-3-12)17-6-7-20-10-14(17)9-15(18)19/h2-5,11,14H,6-10H2,1H3,(H,18,19)
InChIKeyLPNWKNMXMNVGBY-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.65
Rot. Bonds5

About 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid (PubChem CID 114834818) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
PubChem CID114834818
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid
SMILESCC(Cc1ccc(F)cc1)N1CCSCC1CC(=O)O
InChIInChI=1S/C15H20FNO2S/c1-11(8-12-2-4-13(16)5-3-12)17-6-7-20-10-14(17)9-15(18)19/h2-5,11,14H,6-10H2,1H3,(H,18,19)
InChIKeyLPNWKNMXMNVGBY-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid (CID 114834818) is 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid is CC(Cc1ccc(F)cc1)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
The InChIKey is LPNWKNMXMNVGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-11(8-12-2-4-13(16)5-3-12)17-6-7-20-10-14(17)9-15(18)19/h2-5,11,14H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid has a molecular weight of 297.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluorophenyl)propan-2-yl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114834818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).