6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid

C14H18FNO3S — CID 43237977

IUPAC6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c15-11-5-7-12(8-6-11)20-10-13(17)16-9-3-1-2-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19)
InChIKeyTZTVNCACAANMAS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.68
Rot. Bonds9

About 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid

6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 43237977) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID43237977
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H18FNO3S/c15-11-5-7-12(8-6-11)20-10-13(17)16-9-3-1-2-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19)
InChIKeyTZTVNCACAANMAS-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.68
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 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid (CID 43237977) is 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is TZTVNCACAANMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c15-11-5-7-12(8-6-11)20-10-13(17)16-9-3-1-2-4-14(18)19/h5-8H,1-4,9-10H2,(H,16,17)(H,18,19).
What are the key properties of 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid?
6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 43237977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).