3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide

C8H14BrNOSCAS 54016-70-5252.17 g/mol

Open in Covalent MOL file
N+SOHBr−
Alcohol

Properties

Molecular formula
C8H14BrNOS
Molar mass
252.17 g/mol
Exact mass
250.9979 Da
Melting point
85–86.5 °C
logP
-2.10Crippen estimate
Polar surface area
24.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
54016-70-5
SMILES
CC[n+]1csc(CCO)c1C.[Br-]
InChIKey
BDQRQMLWZJQQKS-UHFFFAOYSA-M
InChI
InChI=1S/C8H14NOS.BrH/c1-3-9-6-11-8(4-5-10)7(9)2;/h6,10H,3-5H2,1-2H3;1H/q+1;/p-1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide
  • 3-Ethyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium bromide
  • Thiazolium, 3-ethyl-5-(2-hydroxyethyl)-4-methyl-, bromide (1:1)

Work with 3-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride4568-71-253 % similar 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-645 % similar Vitamin B159-43-843 % similar Thiamine hydrochloride67-03-841 % similar Thiamine nitrate532-43-439 % similar 4-Methyl-5-(2-hydroxyethyl)thiazole137-00-836 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook