6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one

C10H11NO3S — CID 117323230

IUPAC6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1cc2oc(=O)sc2cc1O
InChIInChI=1S/C10H11NO3S/c1-5(11)2-6-3-8-9(4-7(6)12)15-10(13)14-8/h3-5,12H,2,11H2,1H3
InChIKeyZJOIBNZECDQFNM-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.45
Rot. Bonds2

About 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one

6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 117323230) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID117323230
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESCC(N)Cc1cc2oc(=O)sc2cc1O
InChIInChI=1S/C10H11NO3S/c1-5(11)2-6-3-8-9(4-7(6)12)15-10(13)14-8/h3-5,12H,2,11H2,1H3
InChIKeyZJOIBNZECDQFNM-UHFFFAOYSA-N
XLogP1.45
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 117323230) is 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one is CC(N)Cc1cc2oc(=O)sc2cc1O.
What is the InChIKey of 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is ZJOIBNZECDQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-5(11)2-6-3-8-9(4-7(6)12)15-10(13)14-8/h3-5,12H,2,11H2,1H3.
What are the key properties of 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one?
6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 225.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117323230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).