4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide

C8H10BrNS — CID 22220709

IUPAC4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide
SMILESC#CC[n+]1csc(C)c1C.[Br-]
InChIInChI=1S/C8H10NS.BrH/c1-4-5-9-6-10-8(3)7(9)2;/h1,6H,5H2,2-3H3;1H/q+1;/p-1
InChIKeyMYKHDUNRUFKQFC-UHFFFAOYSA-M
MW232.15 g/mol
LogP-1.71
Rot. Bonds1

About 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide

4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide (PubChem CID 22220709) has the molecular formula C8H10BrNS and a molecular weight of 232.15 g/mol. Its IUPAC name is 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide
PubChem CID22220709
Molecular FormulaC8H10BrNS
Molecular Weight232.15 g/mol
Exact Mass230.97
IUPAC Name4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide
SMILESC#CC[n+]1csc(C)c1C.[Br-]
InChIInChI=1S/C8H10NS.BrH/c1-4-5-9-6-10-8(3)7(9)2;/h1,6H,5H2,2-3H3;1H/q+1;/p-1
InChIKeyMYKHDUNRUFKQFC-UHFFFAOYSA-M
XLogP-1.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide?
The IUPAC name of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide (CID 22220709) is 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide is C#CC[n+]1csc(C)c1C.[Br-].
What is the InChIKey of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide?
The InChIKey is MYKHDUNRUFKQFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10NS.BrH/c1-4-5-9-6-10-8(3)7(9)2;/h1,6H,5H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide?
4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide has a molecular weight of 232.15 g/mol, XLogP of -1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-prop-2-ynyl-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 22220709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).