5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid

C9H10F3NO2S2 — CID 106430072

IUPAC5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S2/c10-9(11,12)16-4-3-13-5-6-1-2-7(17-6)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeyXMSMLYZJVHTXMR-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.79
Rot. Bonds6

About 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid

5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106430072) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106430072
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Name5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCSC(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S2/c10-9(11,12)16-4-3-13-5-6-1-2-7(17-6)8(14)15/h1-2,13H,3-5H2,(H,14,15)
InChIKeyXMSMLYZJVHTXMR-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 106430072) is 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCCSC(F)(F)F)s1.
What is the InChIKey of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is XMSMLYZJVHTXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c10-9(11,12)16-4-3-13-5-6-1-2-7(17-6)8(14)15/h1-2,13H,3-5H2,(H,14,15).
What are the key properties of 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 285.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106430072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).