5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid

C12H12FNO2S — CID 106433280

IUPAC5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-2-6-17-7-5-14-11-4-3-9(13)8-10(11)12(15)16/h1,3-4,8,14H,5-7H2,(H,15,16)
InChIKeyXOUCLUWJLNPUOL-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.30
Rot. Bonds6

About 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid

5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid (PubChem CID 106433280) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
PubChem CID106433280
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-2-6-17-7-5-14-11-4-3-9(13)8-10(11)12(15)16/h1,3-4,8,14H,5-7H2,(H,15,16)
InChIKeyXOUCLUWJLNPUOL-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106429473
3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429526
5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 107302333
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431240
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
5-fluoro-2-(prop-2-enylamino)benzoic acid
CID 63674508
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429505

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid (CID 106433280) is 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid is C#CCSCCNc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The InChIKey is XOUCLUWJLNPUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-2-6-17-7-5-14-11-4-3-9(13)8-10(11)12(15)16/h1,3-4,8,14H,5-7H2,(H,15,16).
What are the key properties of 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 106433280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).