5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium

C8H12F2NS+ — CID 156672688

IUPAC5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium
SMILESCC(C)C(F)(F)c1c[n+](C)cs1
InChIInChI=1S/C8H12F2NS/c1-6(2)8(9,10)7-4-11(3)5-12-7/h4-6H,1-3H3/q+1
InChIKeyCVBABVLGMOXCGK-UHFFFAOYSA-N
MW192.25 g/mol
LogP2.32
Rot. Bonds2

About 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium

5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium (PubChem CID 156672688) has the molecular formula C8H12F2NS+ and a molecular weight of 192.25 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium
PubChem CID156672688
Molecular FormulaC8H12F2NS+
Molecular Weight192.25 g/mol
Exact Mass192.07
IUPAC Name5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium
SMILESCC(C)C(F)(F)c1c[n+](C)cs1
InChIInChI=1S/C8H12F2NS/c1-6(2)8(9,10)7-4-11(3)5-12-7/h4-6H,1-3H3/q+1
InChIKeyCVBABVLGMOXCGK-UHFFFAOYSA-N
XLogP2.32
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium?
The IUPAC name of 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium (CID 156672688) is 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium is CC(C)C(F)(F)c1c[n+](C)cs1.
What is the InChIKey of 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium?
The InChIKey is CVBABVLGMOXCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2NS/c1-6(2)8(9,10)7-4-11(3)5-12-7/h4-6H,1-3H3/q+1.
What are the key properties of 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium?
5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium has a molecular weight of 192.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-methylpropyl)-3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 156672688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).