3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate

C5H8BF4NS — CID 140852006

IUPAC3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate
SMILESCc1csc[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C5H8NS.BF4/c1-5-3-7-4-6(5)2;2-1(3,4)5/h3-4H,1-2H3;/q+1;-1
InChIKeyNSAKIDGIWVWQIF-UHFFFAOYSA-N
MW201.00 g/mol
LogP2.18
Rot. Bonds

About 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate

3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate (PubChem CID 140852006) has the molecular formula C5H8BF4NS and a molecular weight of 201.00 g/mol. Its IUPAC name is 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate
PubChem CID140852006
Molecular FormulaC5H8BF4NS
Molecular Weight201.00 g/mol
Exact Mass201.04
IUPAC Name3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate
SMILESCc1csc[n+]1C.F[B-](F)(F)F
InChIInChI=1S/C5H8NS.BF4/c1-5-3-7-4-6(5)2;2-1(3,4)5/h3-4H,1-2H3;/q+1;-1
InChIKeyNSAKIDGIWVWQIF-UHFFFAOYSA-N
XLogP2.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.00
LogP ≤ 52.18
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 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate?
The IUPAC name of 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate (CID 140852006) is 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate.
What is the SMILES notation for 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate?
The canonical SMILES for 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate is Cc1csc[n+]1C.F[B-](F)(F)F.
What is the InChIKey of 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate?
The InChIKey is NSAKIDGIWVWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8NS.BF4/c1-5-3-7-4-6(5)2;2-1(3,4)5/h3-4H,1-2H3;/q+1;-1.
What are the key properties of 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate?
3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate has a molecular weight of 201.00 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,3-thiazol-3-ium tetrafluoroborate is sourced from PubChem (CID 140852006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).