3,4,5-trimethyl-1,3-thiazol-3-ium bromide

C6H10BrNS — CID 21277859

IUPAC3,4,5-trimethyl-1,3-thiazol-3-ium bromide
SMILESCc1sc[n+](C)c1C.[Br-]
InChIInChI=1S/C6H10NS.BrH/c1-5-6(2)8-4-7(5)3;/h4H,1-3H3;1H/q+1;/p-1
InChIKeyVIQUYCYFDXOZIS-UHFFFAOYSA-M
MW208.12 g/mol
LogP-1.81
Rot. Bonds

About 3,4,5-trimethyl-1,3-thiazol-3-ium bromide

3,4,5-trimethyl-1,3-thiazol-3-ium bromide (PubChem CID 21277859) has the molecular formula C6H10BrNS and a molecular weight of 208.12 g/mol. Its IUPAC name is 3,4,5-trimethyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name3,4,5-trimethyl-1,3-thiazol-3-ium bromide
PubChem CID21277859
Molecular FormulaC6H10BrNS
Molecular Weight208.12 g/mol
Exact Mass206.97
IUPAC Name3,4,5-trimethyl-1,3-thiazol-3-ium bromide
SMILESCc1sc[n+](C)c1C.[Br-]
InChIInChI=1S/C6H10NS.BrH/c1-5-6(2)8-4-7(5)3;/h4H,1-3H3;1H/q+1;/p-1
InChIKeyVIQUYCYFDXOZIS-UHFFFAOYSA-M
XLogP-1.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-1.81
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 3,4,5-trimethyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 3,4,5-trimethyl-1,3-thiazol-3-ium bromide (CID 21277859) is 3,4,5-trimethyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 3,4,5-trimethyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 3,4,5-trimethyl-1,3-thiazol-3-ium bromide is Cc1sc[n+](C)c1C.[Br-].
What is the InChIKey of 3,4,5-trimethyl-1,3-thiazol-3-ium bromide?
The InChIKey is VIQUYCYFDXOZIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10NS.BrH/c1-5-6(2)8-4-7(5)3;/h4H,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,4,5-trimethyl-1,3-thiazol-3-ium bromide?
3,4,5-trimethyl-1,3-thiazol-3-ium bromide has a molecular weight of 208.12 g/mol, XLogP of -1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 21277859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).