2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine

C11H12FNO2S — CID 117196241

IUPAC2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1=CS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C11H12FNO2S/c1-13-5-4-8-7-16(14,15)11-6-9(12)2-3-10(8)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyCTZBVKRNSOPDLF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.56
Rot. Bonds3

About 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine

2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine (PubChem CID 117196241) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
PubChem CID117196241
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
SMILESCNCCC1=CS(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C11H12FNO2S/c1-13-5-4-8-7-16(14,15)11-6-9(12)2-3-10(8)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeyCTZBVKRNSOPDLF-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine (CID 117196241) is 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine is CNCCC1=CS(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
The InChIKey is CTZBVKRNSOPDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-13-5-4-8-7-16(14,15)11-6-9(12)2-3-10(8)11/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine?
2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine has a molecular weight of 241.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 117196241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).