2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol

C10H11NO3S — CID 117121394

IUPAC2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESNCCC1=Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c11-4-3-9-6-7-5-8(12)1-2-10(7)15(9,13)14/h1-2,5-6,12H,3-4,11H2
InChIKeyCAUDVACCQLFXSM-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.87
Rot. Bonds2

About 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol

2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol (PubChem CID 117121394) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
PubChem CID117121394
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESNCCC1=Cc2cc(O)ccc2S1(=O)=O
InChIInChI=1S/C10H11NO3S/c11-4-3-9-6-7-5-8(12)1-2-10(7)15(9,13)14/h1-2,5-6,12H,3-4,11H2
InChIKeyCAUDVACCQLFXSM-UHFFFAOYSA-N
XLogP0.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The IUPAC name of 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol (CID 117121394) is 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol.
What is the SMILES notation for 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The canonical SMILES for 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol is NCCC1=Cc2cc(O)ccc2S1(=O)=O.
What is the InChIKey of 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The InChIKey is CAUDVACCQLFXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c11-4-3-9-6-7-5-8(12)1-2-10(7)15(9,13)14/h1-2,5-6,12H,3-4,11H2.
What are the key properties of 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol has a molecular weight of 225.27 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol is sourced from PubChem (CID 117121394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).