2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

C11H13NO2S — CID 117121943

IUPAC2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESCc1ccc2c(c1)S(=O)(=O)C=C2CCN
InChIInChI=1S/C11H13NO2S/c1-8-2-3-10-9(4-5-12)7-15(13,14)11(10)6-8/h2-3,6-7H,4-5,12H2,1H3
InChIKeyWWHCKCODKACCNA-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.47
Rot. Bonds2

About 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine

2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (PubChem CID 117121943) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
PubChem CID117121943
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
SMILESCc1ccc2c(c1)S(=O)(=O)C=C2CCN
InChIInChI=1S/C11H13NO2S/c1-8-2-3-10-9(4-5-12)7-15(13,14)11(10)6-8/h2-3,6-7H,4-5,12H2,1H3
InChIKeyWWHCKCODKACCNA-UHFFFAOYSA-N
XLogP1.47
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine (CID 117121943) is 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is Cc1ccc2c(c1)S(=O)(=O)C=C2CCN.
What is the InChIKey of 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
The InChIKey is WWHCKCODKACCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8-2-3-10-9(4-5-12)7-15(13,14)11(10)6-8/h2-3,6-7H,4-5,12H2,1H3.
What are the key properties of 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine?
2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine has a molecular weight of 223.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 117121943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).