thiadiazolidin-2-ium 2-oxide

C2H5N2OS+ — CID 57010971

IUPACthiadiazolidin-2-ium 2-oxide
SMILESO=[N+]1NCCS1
InChIInChI=1S/C2H5N2OS/c5-4-3-1-2-6-4/h1-2H2,(H,3,5)/q+1
InChIKeyGBRHZGACTNOYBA-UHFFFAOYSA-N
MW105.14 g/mol
LogP-0.07
Rot. Bonds

About thiadiazolidin-2-ium 2-oxide

thiadiazolidin-2-ium 2-oxide (PubChem CID 57010971) has the molecular formula C2H5N2OS+ and a molecular weight of 105.14 g/mol. Its IUPAC name is thiadiazolidin-2-ium 2-oxide.

Molecular Properties

Compound Namethiadiazolidin-2-ium 2-oxide
PubChem CID57010971
Molecular FormulaC2H5N2OS+
Molecular Weight105.14 g/mol
Exact Mass105.01
IUPAC Namethiadiazolidin-2-ium 2-oxide
SMILESO=[N+]1NCCS1
InChIInChI=1S/C2H5N2OS/c5-4-3-1-2-6-4/h1-2H2,(H,3,5)/q+1
InChIKeyGBRHZGACTNOYBA-UHFFFAOYSA-N
XLogP-0.07
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dihydrothiadiazol-2-amine
CID 20527895
2-Sulfanylidenethiadiazolidin-2-ium
CID 20163164
2-Hydroxythiadiazolidine
CID 23067435
3-Oxidothiadiazolidin-3-ium
CID 87192700
2,2-Dioxidothiadiazolidin-2-ium
CID 87427828
2-Hydroxy-2-oxidothiadiazolidin-2-ium
CID 87427829
2-Methyl-2-oxidothiadiazolidin-2-ium
CID 88661242
2-Hydroxy-5-methylthiadiazolidine
CID 154935812
2-Oxidothiadiazolidin-2-ium bromide
CID 173095361
2-Sulfanylthiadiazolidine
CID 175401375
2-Oxidothiadiazolidine
CID 173095362

Frequently Asked Questions

What is the IUPAC name of thiadiazolidin-2-ium 2-oxide?
The IUPAC name of thiadiazolidin-2-ium 2-oxide (CID 57010971) is thiadiazolidin-2-ium 2-oxide.
What is the SMILES notation for thiadiazolidin-2-ium 2-oxide?
The canonical SMILES for thiadiazolidin-2-ium 2-oxide is O=[N+]1NCCS1.
What is the InChIKey of thiadiazolidin-2-ium 2-oxide?
The InChIKey is GBRHZGACTNOYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N2OS/c5-4-3-1-2-6-4/h1-2H2,(H,3,5)/q+1.
What are the key properties of thiadiazolidin-2-ium 2-oxide?
thiadiazolidin-2-ium 2-oxide has a molecular weight of 105.14 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiadiazolidin-2-ium 2-oxide is sourced from PubChem (CID 57010971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).