5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid

C9H8F3NO3S2 — CID 103621096

IUPAC5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCSC(F)(F)F)s1
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)17-4-3-13-7(14)5-1-2-6(18-5)8(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyUFIOBBUDSNGUBI-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.43
Rot. Bonds5

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

5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 103621096) has the molecular formula C9H8F3NO3S2 and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID103621096
Molecular FormulaC9H8F3NO3S2
Molecular Weight299.30 g/mol
Exact Mass298.99
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NCCSC(F)(F)F)s1
InChIInChI=1S/C9H8F3NO3S2/c10-9(11,12)17-4-3-13-7(14)5-1-2-6(18-5)8(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16)
InChIKeyUFIOBBUDSNGUBI-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.43
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)ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid (CID 103621096) is 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)NCCSC(F)(F)F)s1.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is UFIOBBUDSNGUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S2/c10-9(11,12)17-4-3-13-7(14)5-1-2-6(18-5)8(15)16/h1-2H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103621096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).