5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one

C10H11NO4S — CID 117354795

IUPAC5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(CCON)cc2sc(=O)oc12
InChIInChI=1S/C10H11NO4S/c1-13-7-4-6(2-3-14-11)5-8-9(7)15-10(12)16-8/h4-5H,2-3,11H2,1H3
InChIKeyOLOSOEXVSCGBDJ-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.30
Rot. Bonds4

About 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one

5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one (PubChem CID 117354795) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
PubChem CID117354795
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one
SMILESCOc1cc(CCON)cc2sc(=O)oc12
InChIInChI=1S/C10H11NO4S/c1-13-7-4-6(2-3-14-11)5-8-9(7)15-10(12)16-8/h4-5H,2-3,11H2,1H3
InChIKeyOLOSOEXVSCGBDJ-UHFFFAOYSA-N
XLogP1.30
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one?
The IUPAC name of 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one (CID 117354795) is 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one is COc1cc(CCON)cc2sc(=O)oc12.
What is the InChIKey of 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one?
The InChIKey is OLOSOEXVSCGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-13-7-4-6(2-3-14-11)5-8-9(7)15-10(12)16-8/h4-5H,2-3,11H2,1H3.
What are the key properties of 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one?
5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one has a molecular weight of 241.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminooxyethyl)-7-methoxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117354795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).