2,5-difluoro-3-(propylsulfanylamino)benzoic acid

C10H11F2NO2S — CID 143918429

IUPAC2,5-difluoro-3-(propylsulfanylamino)benzoic acid
SMILESCCCSNc1cc(F)cc(C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2S/c1-2-3-16-13-8-5-6(11)4-7(9(8)12)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyCJFKNINEHHCJJB-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.13
Rot. Bonds5

About 2,5-difluoro-3-(propylsulfanylamino)benzoic acid

2,5-difluoro-3-(propylsulfanylamino)benzoic acid (PubChem CID 143918429) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2,5-difluoro-3-(propylsulfanylamino)benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-3-(propylsulfanylamino)benzoic acid
PubChem CID143918429
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2,5-difluoro-3-(propylsulfanylamino)benzoic acid
SMILESCCCSNc1cc(F)cc(C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2S/c1-2-3-16-13-8-5-6(11)4-7(9(8)12)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyCJFKNINEHHCJJB-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
CID 153376281
2-fluoro-3-methyl-N-propylsulfanylaniline
CID 169218340
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
2-(ethylsulfinylamino)-4-fluorobenzoic acid
CID 131165546
3-acetamido-2-acetyloxy-5-fluorobenzoic acid
CID 121377018
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
5-fluoro-2-trimethylsilylbenzene-1,3-dicarboxylic acid
CID 178095906
5-fluoro-2-methyl-3-methylsulfanylbenzoic acid
CID 164895491
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776
2,5-difluoro-3-nitrobenzoic acid
CID 15622527

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-(propylsulfanylamino)benzoic acid?
The IUPAC name of 2,5-difluoro-3-(propylsulfanylamino)benzoic acid (CID 143918429) is 2,5-difluoro-3-(propylsulfanylamino)benzoic acid.
What is the SMILES notation for 2,5-difluoro-3-(propylsulfanylamino)benzoic acid?
The canonical SMILES for 2,5-difluoro-3-(propylsulfanylamino)benzoic acid is CCCSNc1cc(F)cc(C(=O)O)c1F.
What is the InChIKey of 2,5-difluoro-3-(propylsulfanylamino)benzoic acid?
The InChIKey is CJFKNINEHHCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-2-3-16-13-8-5-6(11)4-7(9(8)12)10(14)15/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 2,5-difluoro-3-(propylsulfanylamino)benzoic acid?
2,5-difluoro-3-(propylsulfanylamino)benzoic acid has a molecular weight of 247.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-(propylsulfanylamino)benzoic acid is sourced from PubChem (CID 143918429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).