3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium

C4H10N2O2S — CID 59104149

IUPAC3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium
SMILESCC1C(C)[NH+]([O-])S[NH+]1[O-]
InChIInChI=1S/C4H10N2O2S/c1-3-4(2)6(8)9-5(3)7/h3-6H,1-2H3
InChIKeyLGRRUBBJSJGREV-UHFFFAOYSA-N
MW150.20 g/mol
LogP-1.89
Rot. Bonds

About 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium

3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium (PubChem CID 59104149) has the molecular formula C4H10N2O2S and a molecular weight of 150.20 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium.

Molecular Properties

Compound Name3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium
PubChem CID59104149
Molecular FormulaC4H10N2O2S
Molecular Weight150.20 g/mol
Exact Mass150.05
IUPAC Name3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium
SMILESCC1C(C)[NH+]([O-])S[NH+]1[O-]
InChIInChI=1S/C4H10N2O2S/c1-3-4(2)6(8)9-5(3)7/h3-6H,1-2H3
InChIKeyLGRRUBBJSJGREV-UHFFFAOYSA-N
XLogP-1.89
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 5-1.89
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 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium?
The IUPAC name of 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium (CID 59104149) is 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium.
What is the SMILES notation for 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium?
The canonical SMILES for 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium is CC1C(C)[NH+]([O-])S[NH+]1[O-].
What is the InChIKey of 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium?
The InChIKey is LGRRUBBJSJGREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2S/c1-3-4(2)6(8)9-5(3)7/h3-6H,1-2H3.
What are the key properties of 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium?
3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium has a molecular weight of 150.20 g/mol, XLogP of -1.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-dioxido-1,2,5-thiadiazolidine-2,5-diium is sourced from PubChem (CID 59104149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).