3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate

C8H14BF4NS — CID 11139324

IUPAC3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate
SMILESCCCC[n+]1cscc1C.F[B-](F)(F)F
InChIInChI=1S/C8H14NS.BF4/c1-3-4-5-9-7-10-6-8(9)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q+1;-1
InChIKeyFHRDEVZNAUCIQK-UHFFFAOYSA-N
MW243.08 g/mol
LogP3.44
Rot. Bonds3

About 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate

3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate (PubChem CID 11139324) has the molecular formula C8H14BF4NS and a molecular weight of 243.08 g/mol. Its IUPAC name is 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate
PubChem CID11139324
Molecular FormulaC8H14BF4NS
Molecular Weight243.08 g/mol
Exact Mass243.09
IUPAC Name3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate
SMILESCCCC[n+]1cscc1C.F[B-](F)(F)F
InChIInChI=1S/C8H14NS.BF4/c1-3-4-5-9-7-10-6-8(9)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q+1;-1
InChIKeyFHRDEVZNAUCIQK-UHFFFAOYSA-N
XLogP3.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate?
The IUPAC name of 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate (CID 11139324) is 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate?
The canonical SMILES for 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate is CCCC[n+]1cscc1C.F[B-](F)(F)F.
What is the InChIKey of 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate?
The InChIKey is FHRDEVZNAUCIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NS.BF4/c1-3-4-5-9-7-10-6-8(9)2;2-1(3,4)5/h6-7H,3-5H2,1-2H3;/q+1;-1.
What are the key properties of 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate?
3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate has a molecular weight of 243.08 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-1,3-thiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 11139324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).