2,5-ditert-butyl-1,2,4-thiadiazol-2-ium

C10H19N2S+ — CID 59654204

IUPAC2,5-ditert-butyl-1,2,4-thiadiazol-2-ium
SMILESCC(C)(C)c1nc[n+](C(C)(C)C)s1
InChIInChI=1S/C10H19N2S/c1-9(2,3)8-11-7-12(13-8)10(4,5)6/h7H,1-6H3/q+1
InChIKeyFHFSLBJQDGCTEZ-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.48
Rot. Bonds

About 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium

2,5-ditert-butyl-1,2,4-thiadiazol-2-ium (PubChem CID 59654204) has the molecular formula C10H19N2S+ and a molecular weight of 199.34 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium.

Molecular Properties

Compound Name2,5-ditert-butyl-1,2,4-thiadiazol-2-ium
PubChem CID59654204
Molecular FormulaC10H19N2S+
Molecular Weight199.34 g/mol
Exact Mass199.13
IUPAC Name2,5-ditert-butyl-1,2,4-thiadiazol-2-ium
SMILESCC(C)(C)c1nc[n+](C(C)(C)C)s1
InChIInChI=1S/C10H19N2S/c1-9(2,3)8-11-7-12(13-8)10(4,5)6/h7H,1-6H3/q+1
InChIKeyFHFSLBJQDGCTEZ-UHFFFAOYSA-N
XLogP2.48
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.48
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 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium?
The IUPAC name of 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium (CID 59654204) is 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium.
What is the SMILES notation for 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium?
The canonical SMILES for 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium is CC(C)(C)c1nc[n+](C(C)(C)C)s1.
What is the InChIKey of 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium?
The InChIKey is FHFSLBJQDGCTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N2S/c1-9(2,3)8-11-7-12(13-8)10(4,5)6/h7H,1-6H3/q+1.
What are the key properties of 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium?
2,5-ditert-butyl-1,2,4-thiadiazol-2-ium has a molecular weight of 199.34 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,2,4-thiadiazol-2-ium is sourced from PubChem (CID 59654204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).