oxathiazolidin-3-ium 3-oxide

C2H4NO2S+ — CID 91158302

IUPACoxathiazolidin-3-ium 3-oxide
SMILESO=[N+]1CCOS1
InChIInChI=1S/C2H4NO2S/c4-3-1-2-5-6-3/h1-2H2/q+1
InChIKeySVNFGPRDKPKITP-UHFFFAOYSA-N
MW106.13 g/mol
LogP0.36
Rot. Bonds

About oxathiazolidin-3-ium 3-oxide

oxathiazolidin-3-ium 3-oxide (PubChem CID 91158302) has the molecular formula C2H4NO2S+ and a molecular weight of 106.13 g/mol. Its IUPAC name is oxathiazolidin-3-ium 3-oxide.

Molecular Properties

Compound Nameoxathiazolidin-3-ium 3-oxide
PubChem CID91158302
Molecular FormulaC2H4NO2S+
Molecular Weight106.13 g/mol
Exact Mass106.00
IUPAC Nameoxathiazolidin-3-ium 3-oxide
SMILESO=[N+]1CCOS1
InChIInChI=1S/C2H4NO2S/c4-3-1-2-5-6-3/h1-2H2/q+1
InChIKeySVNFGPRDKPKITP-UHFFFAOYSA-N
XLogP0.36
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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 oxathiazolidin-3-ium 3-oxide?
The IUPAC name of oxathiazolidin-3-ium 3-oxide (CID 91158302) is oxathiazolidin-3-ium 3-oxide.
What is the SMILES notation for oxathiazolidin-3-ium 3-oxide?
The canonical SMILES for oxathiazolidin-3-ium 3-oxide is O=[N+]1CCOS1.
What is the InChIKey of oxathiazolidin-3-ium 3-oxide?
The InChIKey is SVNFGPRDKPKITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4NO2S/c4-3-1-2-5-6-3/h1-2H2/q+1.
What are the key properties of oxathiazolidin-3-ium 3-oxide?
oxathiazolidin-3-ium 3-oxide has a molecular weight of 106.13 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxathiazolidin-3-ium 3-oxide is sourced from PubChem (CID 91158302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).