3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol

C11H13NO3S — CID 117120895

IUPAC3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCC(CN)C1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C11H13NO3S/c1-7(5-12)10-6-16(14,15)11-3-2-8(13)4-9(10)11/h2-4,6-7,13H,5,12H2,1H3
InChIKeySLJFFRJIWCAVCH-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.12
Rot. Bonds2

About 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol

3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol (PubChem CID 117120895) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol.

Molecular Properties

Compound Name3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
PubChem CID117120895
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol
SMILESCC(CN)C1=CS(=O)(=O)c2ccc(O)cc21
InChIInChI=1S/C11H13NO3S/c1-7(5-12)10-6-16(14,15)11-3-2-8(13)4-9(10)11/h2-4,6-7,13H,5,12H2,1H3
InChIKeySLJFFRJIWCAVCH-UHFFFAOYSA-N
XLogP1.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol?
The IUPAC name of 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol (CID 117120895) is 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol.
What is the SMILES notation for 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol?
The canonical SMILES for 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol is CC(CN)C1=CS(=O)(=O)c2ccc(O)cc21.
What is the InChIKey of 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol?
The InChIKey is SLJFFRJIWCAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7(5-12)10-6-16(14,15)11-3-2-8(13)4-9(10)11/h2-4,6-7,13H,5,12H2,1H3.
What are the key properties of 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol?
3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol has a molecular weight of 239.30 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-yl)-1,1-dioxo-1-benzothiophen-5-ol is sourced from PubChem (CID 117120895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).