3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride

C13H16ClNOSCAS 4568-71-2269.79 g/mol

Open in Covalent MOL file
HOSN+Cl−
Alcohol

Properties

Molecular formula
C13H16ClNOS
Molar mass
269.79 g/mol
Exact mass
269.0641 Da
Melting point
140 °C
logP
-1.07Crippen estimate
Polar surface area
24.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 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
4568-71-2
SMILES
Cc1c(CCO)sc[n+]1Cc1ccccc1.[Cl-]
InChIKey
IWSVLBKHBJGMAA-UHFFFAOYSA-M
InChI
InChI=1S/C13H16NOS.ClH/c1-11-13(7-8-15)16-10-14(11)9-12-5-3-2-4-6-12;/h2-6,10,15H,7-9H2,1H3;1H/q+1;/p-1

Weigh it out

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Names and synonyms

8 names
  • Thiazolium, 5-(2-hydroxyethyl)-4-methyl-3-(phenylmethyl)-, chloride (1:1)
  • Thiazolium, 3-benzyl-5-(2-hydroxyethyl)-4-methyl-, chloride
  • Thiazolium, 5-(2-hydroxyethyl)-4-methyl-3-(phenylmethyl)-, chloride
  • 3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazolium chloride
  • 5-(2-Hydroxyethyl)-4-methyl-3-(phenylmethyl)thiazolium chloride
  • 3-Benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride
  • 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazol-3-ium chloride
  • 3-Benzyl-5-(hydroxyethyl)-4-methylthiazolium chloride

Work with 3-Benzyl-5-(2-hydroxyethyl)-4-methylthiazolium chloride

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-Ethyl-5-(2-hydroxyethyl)-4-methylthiazolium bromide54016-70-553 % similar Vitamin B159-43-852 % similar Thiamine hydrochloride67-03-849 % similar 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium70-16-646 % similar Thiamine nitrate532-43-440 % similar Phenethyl alcohol60-12-839 % similar Alagebrium chloride341028-37-337 % similar 3-Methylbenzeneethanol1875-89-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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