3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate

C5H9N3O2S — CID 12718554

IUPAC3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate
SMILESCSc1c([O-])on[n+]1N(C)C
InChIInChI=1S/C5H9N3O2S/c1-7(2)8-4(11-3)5(9)10-6-8/h1-3H3
InChIKeyIHHOZXNJFHUZMG-UHFFFAOYSA-N
MW175.21 g/mol
LogP-1.04
Rot. Bonds2

About 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate

3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate (PubChem CID 12718554) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate
PubChem CID12718554
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Name3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate
SMILESCSc1c([O-])on[n+]1N(C)C
InChIInChI=1S/C5H9N3O2S/c1-7(2)8-4(11-3)5(9)10-6-8/h1-3H3
InChIKeyIHHOZXNJFHUZMG-UHFFFAOYSA-N
XLogP-1.04
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate?
The IUPAC name of 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate (CID 12718554) is 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate is CSc1c([O-])on[n+]1N(C)C.
What is the InChIKey of 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate?
The InChIKey is IHHOZXNJFHUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-7(2)8-4(11-3)5(9)10-6-8/h1-3H3.
What are the key properties of 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate?
3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate has a molecular weight of 175.21 g/mol, XLogP of -1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 12718554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).