3-oxidothiadiazolidin-3-ium

C2H6N2OS — CID 87192700

IUPAC3-oxidothiadiazolidin-3-ium
SMILES[O-][NH+]1CCSN1
InChIInChI=1S/C2H6N2OS/c5-4-1-2-6-3-4/h3-4H,1-2H2
InChIKeyCFOZMQLKLVVDJI-UHFFFAOYSA-N
MW106.15 g/mol
LogP-1.46
Rot. Bonds

About 3-oxidothiadiazolidin-3-ium

3-oxidothiadiazolidin-3-ium (PubChem CID 87192700) has the molecular formula C2H6N2OS and a molecular weight of 106.15 g/mol. Its IUPAC name is 3-oxidothiadiazolidin-3-ium.

Molecular Properties

Compound Name3-oxidothiadiazolidin-3-ium
PubChem CID87192700
Molecular FormulaC2H6N2OS
Molecular Weight106.15 g/mol
Exact Mass106.02
IUPAC Name3-oxidothiadiazolidin-3-ium
SMILES[O-][NH+]1CCSN1
InChIInChI=1S/C2H6N2OS/c5-4-1-2-6-3-4/h3-4H,1-2H2
InChIKeyCFOZMQLKLVVDJI-UHFFFAOYSA-N
XLogP-1.46
TPSA39.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.15
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxidothiadiazolidin-3-ium?
The IUPAC name of 3-oxidothiadiazolidin-3-ium (CID 87192700) is 3-oxidothiadiazolidin-3-ium.
What is the SMILES notation for 3-oxidothiadiazolidin-3-ium?
The canonical SMILES for 3-oxidothiadiazolidin-3-ium is [O-][NH+]1CCSN1.
What is the InChIKey of 3-oxidothiadiazolidin-3-ium?
The InChIKey is CFOZMQLKLVVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2OS/c5-4-1-2-6-3-4/h3-4H,1-2H2.
What are the key properties of 3-oxidothiadiazolidin-3-ium?
3-oxidothiadiazolidin-3-ium has a molecular weight of 106.15 g/mol, XLogP of -1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxidothiadiazolidin-3-ium is sourced from PubChem (CID 87192700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).