1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol

C11H13NO3S — CID 84701326

IUPAC1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
SMILESCNCC(O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-12-6-10(13)9-7-16(14,15)11-5-3-2-4-8(9)11/h2-5,7,10,12-13H,6H2,1H3
InChIKeyRTNCZDFQDFDONF-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.40
Rot. Bonds3

About 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol

1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol (PubChem CID 84701326) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
PubChem CID84701326
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol
SMILESCNCC(O)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H13NO3S/c1-12-6-10(13)9-7-16(14,15)11-5-3-2-4-8(9)11/h2-5,7,10,12-13H,6H2,1H3
InChIKeyRTNCZDFQDFDONF-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol (CID 84701326) is 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol is CNCC(O)C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol?
The InChIKey is RTNCZDFQDFDONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12-6-10(13)9-7-16(14,15)11-5-3-2-4-8(9)11/h2-5,7,10,12-13H,6H2,1H3.
What are the key properties of 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol?
1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol has a molecular weight of 239.30 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1-benzothiophen-3-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 84701326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).