2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate

C9H10F3NO2S2 — CID 116617274

IUPAC2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCSC(F)(F)F)cc1N
InChIInChI=1S/C9H10F3NO2S2/c1-5-6(13)4-7(17-5)8(14)15-2-3-16-9(10,11)12/h4H,2-3,13H2,1H3
InChIKeyACFWYICAZIVSGI-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.05
Rot. Bonds4

About 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate

2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 116617274) has the molecular formula C9H10F3NO2S2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID116617274
Molecular FormulaC9H10F3NO2S2
Molecular Weight285.31 g/mol
Exact Mass285.01
IUPAC Name2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCSC(F)(F)F)cc1N
InChIInChI=1S/C9H10F3NO2S2/c1-5-6(13)4-7(17-5)8(14)15-2-3-16-9(10,11)12/h4H,2-3,13H2,1H3
InChIKeyACFWYICAZIVSGI-UHFFFAOYSA-N
XLogP3.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate (CID 116617274) is 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCSC(F)(F)F)cc1N.
What is the InChIKey of 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is ACFWYICAZIVSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S2/c1-5-6(13)4-7(17-5)8(14)15-2-3-16-9(10,11)12/h4H,2-3,13H2,1H3.
What are the key properties of 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate?
2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 285.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)ethyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 116617274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).