3-(trifluoromethylsulfanylamino)propanoic acid

C4H6F3NO2S — CID 129294840

IUPAC3-(trifluoromethylsulfanylamino)propanoic acid
SMILESO=C(O)CCNSC(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c5-4(6,7)11-8-2-1-3(9)10/h8H,1-2H2,(H,9,10)
InChIKeyASOBGXXWSVEVRK-UHFFFAOYSA-N
MW189.16 g/mol
LogP1.22
Rot. Bonds4

About 3-(trifluoromethylsulfanylamino)propanoic acid

3-(trifluoromethylsulfanylamino)propanoic acid (PubChem CID 129294840) has the molecular formula C4H6F3NO2S and a molecular weight of 189.16 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanylamino)propanoic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfanylamino)propanoic acid
PubChem CID129294840
Molecular FormulaC4H6F3NO2S
Molecular Weight189.16 g/mol
Exact Mass189.01
IUPAC Name3-(trifluoromethylsulfanylamino)propanoic acid
SMILESO=C(O)CCNSC(F)(F)F
InChIInChI=1S/C4H6F3NO2S/c5-4(6,7)11-8-2-1-3(9)10/h8H,1-2H2,(H,9,10)
InChIKeyASOBGXXWSVEVRK-UHFFFAOYSA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.22
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

3-(Trifluoromethanesulfonamido)propanoic acid
CID 15673148
3-Amino-2,2-difluoropropanoic acid
CID 2756405
2-(Aminomethyl)-3,3,3-trifluoropropanoic acid hydrochloride
CID 154825637
2-(Aminomethyl)-3,3,3-trifluoropropanoic acid
CID 2782221
3-Amino-2-(difluoromethyl)propanoic acid
CID 20468447
3-Amino-2,2,3-trifluoropropanoic acid
CID 20508328
2-(Aminomethyl)-2,3,3,3-tetrafluoropropanoic acid
CID 86635894
3-Aminopropanoic acid;2,2,2-trifluoroacetic acid
CID 88263553
2-Fluoro-3-(sulfanylamino)propanoic acid
CID 123745992
3-(Tert-butylsulfanylamino)-3-fluoropropanoic acid
CID 145275604
2,2-Difluoro-3-(sulfanylamino)propanoic acid
CID 167292572
2-(Aminomethyl)-2,3,3-trifluoropropanoic acid
CID 175603420

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanylamino)propanoic acid?
The IUPAC name of 3-(trifluoromethylsulfanylamino)propanoic acid (CID 129294840) is 3-(trifluoromethylsulfanylamino)propanoic acid.
What is the SMILES notation for 3-(trifluoromethylsulfanylamino)propanoic acid?
The canonical SMILES for 3-(trifluoromethylsulfanylamino)propanoic acid is O=C(O)CCNSC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfanylamino)propanoic acid?
The InChIKey is ASOBGXXWSVEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO2S/c5-4(6,7)11-8-2-1-3(9)10/h8H,1-2H2,(H,9,10).
What are the key properties of 3-(trifluoromethylsulfanylamino)propanoic acid?
3-(trifluoromethylsulfanylamino)propanoic acid has a molecular weight of 189.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanylamino)propanoic acid is sourced from PubChem (CID 129294840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).