2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid

C11H12FNO3S — CID 3237121

IUPAC2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSCCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S/c12-8-1-3-9(4-2-8)13-10(14)5-6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyGIHLIGVLURWDOZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.97
Rot. Bonds6

About 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid

2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid (PubChem CID 3237121) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid
PubChem CID3237121
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid
SMILESO=C(O)CSCCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12FNO3S/c12-8-1-3-9(4-2-8)13-10(14)5-6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyGIHLIGVLURWDOZ-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid (CID 3237121) is 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid is O=C(O)CSCCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid?
The InChIKey is GIHLIGVLURWDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c12-8-1-3-9(4-2-8)13-10(14)5-6-17-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid?
2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoroanilino)-3-oxopropyl]sulfanylacetic acid is sourced from PubChem (CID 3237121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).