3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid

C12H14FNO3S — CID 82180495

IUPAC3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCCC(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-8(18-7-6-11(15)16)12(17)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyMOKADNBFBYFYFI-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.36
Rot. Bonds6

About 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid

3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid (PubChem CID 82180495) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
PubChem CID82180495
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid
SMILESCC(SCCC(=O)O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3S/c1-8(18-7-6-11(15)16)12(17)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16)
InChIKeyMOKADNBFBYFYFI-UHFFFAOYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid (CID 82180495) is 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid is CC(SCCC(=O)O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
The InChIKey is MOKADNBFBYFYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c1-8(18-7-6-11(15)16)12(17)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid?
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid has a molecular weight of 271.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 82180495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).