3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene

C16H16F3NO2S — CID 67923828

IUPAC3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.Nc1ccccc1SCCC(=O)O
InChIInChI=1S/C9H11NO2S.C7H5F3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12;8-7(9,10)6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H
InChIKeyGAJHUMFELZXPOZ-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.54
Rot. Bonds4

About 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene

3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene (PubChem CID 67923828) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene
PubChem CID67923828
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Name3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene
SMILESFC(F)(F)c1ccccc1.Nc1ccccc1SCCC(=O)O
InChIInChI=1S/C9H11NO2S.C7H5F3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12;8-7(9,10)6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H
InChIKeyGAJHUMFELZXPOZ-UHFFFAOYSA-N
XLogP4.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene?
The IUPAC name of 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene (CID 67923828) is 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene.
What is the SMILES notation for 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene?
The canonical SMILES for 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene is FC(F)(F)c1ccccc1.Nc1ccccc1SCCC(=O)O.
What is the InChIKey of 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene?
The InChIKey is GAJHUMFELZXPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S.C7H5F3/c10-7-3-1-2-4-8(7)13-6-5-9(11)12;8-7(9,10)6-4-2-1-3-5-6/h1-4H,5-6,10H2,(H,11,12);1-5H.
What are the key properties of 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene?
3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene has a molecular weight of 343.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanylpropanoic acid;trifluoromethylbenzene is sourced from PubChem (CID 67923828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).