3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol

C10H11NO3S — CID 117120889

IUPAC3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCC(N)C1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C10H11NO3S/c1-6(11)9-5-15(13,14)10-3-2-7(12)4-8(9)10/h2-6,12H,11H2,1H3
InChIKeyJQCMPQBTJTUXJV-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.87
Rot. Bonds1

About 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol

3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol (PubChem CID 117120889) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
PubChem CID117120889
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCC(N)C1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C10H11NO3S/c1-6(11)9-5-15(13,14)10-3-2-7(12)4-8(9)10/h2-6,12H,11H2,1H3
InChIKeyJQCMPQBTJTUXJV-UHFFFAOYSA-N
XLogP0.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
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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Related Compounds

3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-6-ol
CID 117122037
3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117120895
1-(5-bromo-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117120815
3-(methylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117174545
5,5-dioxodibenzothiophene-2,8-diol
CID 14419775
2-(6-hydroxy-1,1-dioxo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117122057
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
CID 86718674
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
1-(5-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117120821
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177811
2-hydroxyanthracene-9,10-dione
CID 11796

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The IUPAC name of 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol (CID 117120889) is 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol.
What is the SMILES notation for 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The canonical SMILES for 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol is CC(N)C1=CS(=O)(=O)c2ccc(O)cc21.
What is the InChIKey of 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
The InChIKey is JQCMPQBTJTUXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-6(11)9-5-15(13,14)10-3-2-7(12)4-8(9)10/h2-6,12H,11H2,1H3.
What are the key properties of 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol?
3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol has a molecular weight of 225.27 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol is sourced from PubChem (CID 117120889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).