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

Analyze 6-(2-aminopropyl)-1,3-benzoxathiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 117323230
1-[8-(2-aminopropyl)dibenzothiophen-2-yl]propan-2-amine
CID 170864486
4-(2-aminopropyl)-1,3-benzoxathiol-2-one
CID 117298737
1-dibenzofuran-2-ylpropan-2-amine
CID 42647881
(2R)-1-(3,4-diethylphenyl)propan-2-amine
CID 139743643
1-(2,3-dimethyl-1-benzothiophen-6-yl)propan-2-amine
CID 117313447
1-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]propan-2-amine
CID 84704388
6-(2-aminopropyl)-3-propan-2-yl-1H-benzimidazol-2-one
CID 117338879
1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-2-amine
CID 83888273
1-(2,3-didehydro-1-benzofuran-5-yl)propan-2-amine
CID 167068180
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
CID 23619205
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521

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).