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

C14H17F2NO3S — CID 43092580

IUPAC6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c15-10-5-6-12(11(16)8-10)21-9-13(18)17-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,17,18)(H,19,20)
InChIKeyRJYNDSDHDUMDTR-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.82
Rot. Bonds9

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

6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 43092580) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID43092580
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3S/c15-10-5-6-12(11(16)8-10)21-9-13(18)17-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,17,18)(H,19,20)
InChIKeyRJYNDSDHDUMDTR-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid (CID 43092580) is 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1ccc(F)cc1F.
What is the InChIKey of 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is RJYNDSDHDUMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c15-10-5-6-12(11(16)8-10)21-9-13(18)17-7-3-1-2-4-14(19)20/h5-6,8H,1-4,7,9H2,(H,17,18)(H,19,20).
What are the key properties of 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid?
6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 43092580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).