2-oxidothiadiazolidin-2-ium bromide

C2H6BrN2OS- — CID 173095361

IUPAC2-oxidothiadiazolidin-2-ium bromide
SMILES[Br-].[O-][NH+]1NCCS1
InChIInChI=1S/C2H6N2OS.BrH/c5-4-3-1-2-6-4;/h3-4H,1-2H2;1H/p-1
InChIKeyBYJNVQFOROSLBI-UHFFFAOYSA-M
MW186.05 g/mol
LogP-4.46
Rot. Bonds

About 2-oxidothiadiazolidin-2-ium bromide

2-oxidothiadiazolidin-2-ium bromide (PubChem CID 173095361) has the molecular formula C2H6BrN2OS- and a molecular weight of 186.05 g/mol. Its IUPAC name is 2-oxidothiadiazolidin-2-ium bromide.

Molecular Properties

Compound Name2-oxidothiadiazolidin-2-ium bromide
PubChem CID173095361
Molecular FormulaC2H6BrN2OS-
Molecular Weight186.05 g/mol
Exact Mass184.94
IUPAC Name2-oxidothiadiazolidin-2-ium bromide
SMILES[Br-].[O-][NH+]1NCCS1
InChIInChI=1S/C2H6N2OS.BrH/c5-4-3-1-2-6-4;/h3-4H,1-2H2;1H/p-1
InChIKeyBYJNVQFOROSLBI-UHFFFAOYSA-M
XLogP-4.46
TPSA39.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 5-4.46
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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Related Compounds

Thiadiazolidine
CID 21887071
Thiadiazolidin-2-ium 2-oxide
CID 57010971
2-Hydroxythiadiazolidine
CID 23067435
Thiadiazolidine 1-oxide
CID 69623092
3-Oxidothiadiazolidin-3-ium
CID 87192700
2,2-Dioxidothiadiazolidin-2-ium
CID 87427828
2-Methyl-2-oxidothiadiazolidin-2-ium
CID 88661242
(1S)-thiadiazolidine 1-oxide
CID 91334788
5-Methylthiatriazolidine
CID 145818130
5-Bromothiadiazolidine
CID 166968858
Azane;thiadiazolidine
CID 172712611
Copper;thiadiazolidine
CID 175091646

Frequently Asked Questions

What is the IUPAC name of 2-oxidothiadiazolidin-2-ium bromide?
The IUPAC name of 2-oxidothiadiazolidin-2-ium bromide (CID 173095361) is 2-oxidothiadiazolidin-2-ium bromide.
What is the SMILES notation for 2-oxidothiadiazolidin-2-ium bromide?
The canonical SMILES for 2-oxidothiadiazolidin-2-ium bromide is [Br-].[O-][NH+]1NCCS1.
What is the InChIKey of 2-oxidothiadiazolidin-2-ium bromide?
The InChIKey is BYJNVQFOROSLBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6N2OS.BrH/c5-4-3-1-2-6-4;/h3-4H,1-2H2;1H/p-1.
What are the key properties of 2-oxidothiadiazolidin-2-ium bromide?
2-oxidothiadiazolidin-2-ium bromide has a molecular weight of 186.05 g/mol, XLogP of -4.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidothiadiazolidin-2-ium bromide is sourced from PubChem (CID 173095361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).