4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate

C7H13BF4N2S — CID 2748749

IUPAC4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate
SMILESC[n+]1nc(C(C)(C)C)cs1.F[B-](F)(F)F
InChIInChI=1S/C7H13N2S.BF4/c1-7(2,3)6-5-10-9(4)8-6;2-1(3,4)5/h5H,1-4H3;/q+1;-1
InChIKeyLQFLXYPBYQWUGY-UHFFFAOYSA-N
MW244.07 g/mol
LogP2.57
Rot. Bonds

About 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate

4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate (PubChem CID 2748749) has the molecular formula C7H13BF4N2S and a molecular weight of 244.07 g/mol. Its IUPAC name is 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate
PubChem CID2748749
Molecular FormulaC7H13BF4N2S
Molecular Weight244.07 g/mol
Exact Mass244.08
IUPAC Name4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate
SMILESC[n+]1nc(C(C)(C)C)cs1.F[B-](F)(F)F
InChIInChI=1S/C7H13N2S.BF4/c1-7(2,3)6-5-10-9(4)8-6;2-1(3,4)5/h5H,1-4H3;/q+1;-1
InChIKeyLQFLXYPBYQWUGY-UHFFFAOYSA-N
XLogP2.57
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate?
The IUPAC name of 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate (CID 2748749) is 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate.
What is the SMILES notation for 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate?
The canonical SMILES for 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate is C[n+]1nc(C(C)(C)C)cs1.F[B-](F)(F)F.
What is the InChIKey of 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate?
The InChIKey is LQFLXYPBYQWUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2S.BF4/c1-7(2,3)6-5-10-9(4)8-6;2-1(3,4)5/h5H,1-4H3;/q+1;-1.
What are the key properties of 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate?
4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate has a molecular weight of 244.07 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methylthiadiazol-2-ium tetrafluoroborate is sourced from PubChem (CID 2748749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).