2,2-dioxidothiadiazolidin-2-ium

C2H5N2O2S- — CID 87427828

IUPAC2,2-dioxidothiadiazolidin-2-ium
SMILES[O-][N+]1([O-])NCCS1
InChIInChI=1S/C2H5N2O2S/c5-4(6)3-1-2-7-4/h3H,1-2H2/q-1
InChIKeyUPRJIZGEFICGNA-UHFFFAOYSA-N
MW121.14 g/mol
LogP-0.03
Rot. Bonds

About 2,2-dioxidothiadiazolidin-2-ium

2,2-dioxidothiadiazolidin-2-ium (PubChem CID 87427828) has the molecular formula C2H5N2O2S- and a molecular weight of 121.14 g/mol. Its IUPAC name is 2,2-dioxidothiadiazolidin-2-ium.

Molecular Properties

Compound Name2,2-dioxidothiadiazolidin-2-ium
PubChem CID87427828
Molecular FormulaC2H5N2O2S-
Molecular Weight121.14 g/mol
Exact Mass121.01
IUPAC Name2,2-dioxidothiadiazolidin-2-ium
SMILES[O-][N+]1([O-])NCCS1
InChIInChI=1S/C2H5N2O2S/c5-4(6)3-1-2-7-4/h3H,1-2H2/q-1
InChIKeyUPRJIZGEFICGNA-UHFFFAOYSA-N
XLogP-0.03
TPSA58.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 2,2-dioxidothiadiazolidin-2-ium?
The IUPAC name of 2,2-dioxidothiadiazolidin-2-ium (CID 87427828) is 2,2-dioxidothiadiazolidin-2-ium.
What is the SMILES notation for 2,2-dioxidothiadiazolidin-2-ium?
The canonical SMILES for 2,2-dioxidothiadiazolidin-2-ium is [O-][N+]1([O-])NCCS1.
What is the InChIKey of 2,2-dioxidothiadiazolidin-2-ium?
The InChIKey is UPRJIZGEFICGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N2O2S/c5-4(6)3-1-2-7-4/h3H,1-2H2/q-1.
What are the key properties of 2,2-dioxidothiadiazolidin-2-ium?
2,2-dioxidothiadiazolidin-2-ium has a molecular weight of 121.14 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxidothiadiazolidin-2-ium is sourced from PubChem (CID 87427828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).