1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine

C9H6F3NO2S — CID 99973097

IUPAC1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine
SMILESNC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)5-1-2-6-7(13)4-16(14,15)8(6)3-5/h1-4H,13H2
InChIKeyVCGFKAHCDACNDM-UHFFFAOYSA-N
MW249.21 g/mol
LogP1.75
Rot. Bonds

About 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine

1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine (PubChem CID 99973097) has the molecular formula C9H6F3NO2S and a molecular weight of 249.21 g/mol. Its IUPAC name is 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine
PubChem CID99973097
Molecular FormulaC9H6F3NO2S
Molecular Weight249.21 g/mol
Exact Mass249.01
IUPAC Name1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine
SMILESNC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)5-1-2-6-7(13)4-16(14,15)8(6)3-5/h1-4H,13H2
InChIKeyVCGFKAHCDACNDM-UHFFFAOYSA-N
XLogP1.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine?
The IUPAC name of 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine (CID 99973097) is 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine is NC1=CS(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine?
The InChIKey is VCGFKAHCDACNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2S/c10-9(11,12)5-1-2-6-7(13)4-16(14,15)8(6)3-5/h1-4H,13H2.
What are the key properties of 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine?
1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine has a molecular weight of 249.21 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 99973097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).