3-oxidooxathiazolidin-3-ium

C2H5NO2S — CID 87625340

IUPAC3-oxidooxathiazolidin-3-ium
SMILES[O-][NH+]1CCOS1
InChIInChI=1S/C2H5NO2S/c4-3-1-2-5-6-3/h3H,1-2H2
InChIKeyKVYVOEBUHGYMGC-UHFFFAOYSA-N
MW107.13 g/mol
LogP-1.04
Rot. Bonds

About 3-oxidooxathiazolidin-3-ium

3-oxidooxathiazolidin-3-ium (PubChem CID 87625340) has the molecular formula C2H5NO2S and a molecular weight of 107.13 g/mol. Its IUPAC name is 3-oxidooxathiazolidin-3-ium.

Molecular Properties

Compound Name3-oxidooxathiazolidin-3-ium
PubChem CID87625340
Molecular FormulaC2H5NO2S
Molecular Weight107.13 g/mol
Exact Mass107.00
IUPAC Name3-oxidooxathiazolidin-3-ium
SMILES[O-][NH+]1CCOS1
InChIInChI=1S/C2H5NO2S/c4-3-1-2-5-6-3/h3H,1-2H2
InChIKeyKVYVOEBUHGYMGC-UHFFFAOYSA-N
XLogP-1.04
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.13
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxidooxathiazolidin-3-ium?
The IUPAC name of 3-oxidooxathiazolidin-3-ium (CID 87625340) is 3-oxidooxathiazolidin-3-ium.
What is the SMILES notation for 3-oxidooxathiazolidin-3-ium?
The canonical SMILES for 3-oxidooxathiazolidin-3-ium is [O-][NH+]1CCOS1.
What is the InChIKey of 3-oxidooxathiazolidin-3-ium?
The InChIKey is KVYVOEBUHGYMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO2S/c4-3-1-2-5-6-3/h3H,1-2H2.
What are the key properties of 3-oxidooxathiazolidin-3-ium?
3-oxidooxathiazolidin-3-ium has a molecular weight of 107.13 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxidooxathiazolidin-3-ium is sourced from PubChem (CID 87625340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).