2-methylthiadiazol-2-ium

C3H5N2S+ — CID 11819804

IUPAC2-methylthiadiazol-2-ium
SMILESC[n+]1nccs1
InChIInChI=1S/C3H5N2S/c1-5-4-2-3-6-5/h2-3H,1H3/q+1
InChIKeyUMRDPHHVVQUZIR-UHFFFAOYSA-N
MW101.15 g/mol
LogP-0.03
Rot. Bonds

About 2-methylthiadiazol-2-ium

2-methylthiadiazol-2-ium (PubChem CID 11819804) has the molecular formula C3H5N2S+ and a molecular weight of 101.15 g/mol. Its IUPAC name is 2-methylthiadiazol-2-ium.

Molecular Properties

Compound Name2-methylthiadiazol-2-ium
PubChem CID11819804
Molecular FormulaC3H5N2S+
Molecular Weight101.15 g/mol
Exact Mass101.02
IUPAC Name2-methylthiadiazol-2-ium
SMILESC[n+]1nccs1
InChIInChI=1S/C3H5N2S/c1-5-4-2-3-6-5/h2-3H,1H3/q+1
InChIKeyUMRDPHHVVQUZIR-UHFFFAOYSA-N
XLogP-0.03
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylthiadiazol-2-ium?
The IUPAC name of 2-methylthiadiazol-2-ium (CID 11819804) is 2-methylthiadiazol-2-ium.
What is the SMILES notation for 2-methylthiadiazol-2-ium?
The canonical SMILES for 2-methylthiadiazol-2-ium is C[n+]1nccs1.
What is the InChIKey of 2-methylthiadiazol-2-ium?
The InChIKey is UMRDPHHVVQUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N2S/c1-5-4-2-3-6-5/h2-3H,1H3/q+1.
What are the key properties of 2-methylthiadiazol-2-ium?
2-methylthiadiazol-2-ium has a molecular weight of 101.15 g/mol, XLogP of -0.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylthiadiazol-2-ium is sourced from PubChem (CID 11819804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).