3-hydroxy-3-oxidooxathiazolidin-3-ium

C2H5NO3S — CID 122469847

IUPAC3-hydroxy-3-oxidooxathiazolidin-3-ium
SMILES[O-][N+]1(O)CCOS1
InChIInChI=1S/C2H5NO3S/c4-3(5)1-2-6-7-3/h4H,1-2H2
InChIKeySKDSXHDAZAMQEC-UHFFFAOYSA-N
MW123.13 g/mol
LogP0.28
Rot. Bonds

About 3-hydroxy-3-oxidooxathiazolidin-3-ium

3-hydroxy-3-oxidooxathiazolidin-3-ium (PubChem CID 122469847) has the molecular formula C2H5NO3S and a molecular weight of 123.13 g/mol. Its IUPAC name is 3-hydroxy-3-oxidooxathiazolidin-3-ium.

Molecular Properties

Compound Name3-hydroxy-3-oxidooxathiazolidin-3-ium
PubChem CID122469847
Molecular FormulaC2H5NO3S
Molecular Weight123.13 g/mol
Exact Mass123.00
IUPAC Name3-hydroxy-3-oxidooxathiazolidin-3-ium
SMILES[O-][N+]1(O)CCOS1
InChIInChI=1S/C2H5NO3S/c4-3(5)1-2-6-7-3/h4H,1-2H2
InChIKeySKDSXHDAZAMQEC-UHFFFAOYSA-N
XLogP0.28
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'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-hydroxy-3-oxidooxathiazolidin-3-ium?
The IUPAC name of 3-hydroxy-3-oxidooxathiazolidin-3-ium (CID 122469847) is 3-hydroxy-3-oxidooxathiazolidin-3-ium.
What is the SMILES notation for 3-hydroxy-3-oxidooxathiazolidin-3-ium?
The canonical SMILES for 3-hydroxy-3-oxidooxathiazolidin-3-ium is [O-][N+]1(O)CCOS1.
What is the InChIKey of 3-hydroxy-3-oxidooxathiazolidin-3-ium?
The InChIKey is SKDSXHDAZAMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO3S/c4-3(5)1-2-6-7-3/h4H,1-2H2.
What are the key properties of 3-hydroxy-3-oxidooxathiazolidin-3-ium?
3-hydroxy-3-oxidooxathiazolidin-3-ium has a molecular weight of 123.13 g/mol, XLogP of 0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-oxidooxathiazolidin-3-ium is sourced from PubChem (CID 122469847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).