6-(2-aminopropyl)-1,3-benzoxathiol-2-one

C10H11NO2S — CID 117298736

IUPAC6-(2-aminopropyl)-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1ccc2sc(=O)oc2c1
InChIInChI=1S/C10H11NO2S/c1-6(11)4-7-2-3-9-8(5-7)13-10(12)14-9/h2-3,5-6H,4,11H2,1H3
InChIKeyGFMDDWPLWLTJJB-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.74
Rot. Bonds2

About 6-(2-aminopropyl)-1,3-benzoxathiol-2-one

6-(2-aminopropyl)-1,3-benzoxathiol-2-one (PubChem CID 117298736) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 6-(2-aminopropyl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-(2-aminopropyl)-1,3-benzoxathiol-2-one
PubChem CID117298736
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name6-(2-aminopropyl)-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1ccc2sc(=O)oc2c1
InChIInChI=1S/C10H11NO2S/c1-6(11)4-7-2-3-9-8(5-7)13-10(12)14-9/h2-3,5-6H,4,11H2,1H3
InChIKeyGFMDDWPLWLTJJB-UHFFFAOYSA-N
XLogP1.74
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The IUPAC name of 6-(2-aminopropyl)-1,3-benzoxathiol-2-one (CID 117298736) is 6-(2-aminopropyl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-(2-aminopropyl)-1,3-benzoxathiol-2-one is CC(N)Cc1ccc2sc(=O)oc2c1.
What is the InChIKey of 6-(2-aminopropyl)-1,3-benzoxathiol-2-one?
The InChIKey is GFMDDWPLWLTJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-6(11)4-7-2-3-9-8(5-7)13-10(12)14-9/h2-3,5-6H,4,11H2,1H3.
What are the key properties of 6-(2-aminopropyl)-1,3-benzoxathiol-2-one?
6-(2-aminopropyl)-1,3-benzoxathiol-2-one has a molecular weight of 209.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropyl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117298736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).