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

C12H12FNO2S — CID 106429473

IUPAC3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-2-7-17-8-6-14-11-9(12(15)16)4-3-5-10(11)13/h1,3-5,14H,6-8H2,(H,15,16)
InChIKeyWWDQRLQBSDNMPI-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.30
Rot. Bonds6

About 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid

3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid (PubChem CID 106429473) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
PubChem CID106429473
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
SMILESC#CCSCCNc1c(F)cccc1C(=O)O
InChIInChI=1S/C12H12FNO2S/c1-2-7-17-8-6-14-11-9(12(15)16)4-3-5-10(11)13/h1,3-5,14H,6-8H2,(H,15,16)
InChIKeyWWDQRLQBSDNMPI-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

2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429505
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
3-fluoro-2-(4-hydroxybutylamino)benzoic acid
CID 106842392
3-fluoro-2-(2-phenylethylamino)benzoic acid
CID 62650969
3-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 114175610
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947
3-(2-prop-2-ynylsulfanylethylamino)pyridine-4-carboxylic acid
CID 106429526
3-fluoro-2-(2-methylpropylamino)benzoic acid
CID 62649634
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431240
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The IUPAC name of 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid (CID 106429473) is 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid.
What is the SMILES notation for 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The canonical SMILES for 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid is C#CCSCCNc1c(F)cccc1C(=O)O.
What is the InChIKey of 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
The InChIKey is WWDQRLQBSDNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-2-7-17-8-6-14-11-9(12(15)16)4-3-5-10(11)13/h1,3-5,14H,6-8H2,(H,15,16).
What are the key properties of 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid?
3-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 3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid is sourced from PubChem (CID 106429473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).