chempirical

6-Ethoxy-2-mercaptobenzothiazole

C9H9NOS2CAS 120-53-6211.30 g/mol

Open in Covalent MOL file
ONSHS
EtherThiol

Properties

Molecular formula
C9H9NOS2
Molar mass
211.30 g/mol
Exact mass
211.0126 Da
Melting point
189 °C
logP
2.98Crippen estimate
Polar surface area
22.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
120-53-6
SMILES
CCOc1ccc2nc(S)sc2c1
InChIKey
HOASVNMVYBSLSU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)

Weigh it out

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

Names and synonyms

10 names
  • 2(3H)-Benzothiazolethione, 6-ethoxy-
  • 2-Benzothiazolethiol, 6-ethoxy-
  • Benzothiazole, 6-ethoxy-2-mercapto-
  • 6-Ethoxy-2(3H)-benzothiazolethione
  • 2-Mercapto-6-ethoxybenzothiazole
  • 6-Ethoxy-2-benzothiazolethiol
  • 6-Ethoxybenzothiazoline-2-thione
  • 6-Ethoxybenzothiazole-2-thione
  • 6-Ethoxy-1,3-benzothiazole-2-thiol
  • NSC 503424

Work with 6-Ethoxy-2-mercaptobenzothiazole

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

5-Ethoxy-2-mercaptobenzimidazole55489-15-150 % similar 6-Amino-2-mercaptobenzothiazole7442-07-150 % similar 6-Ethoxy-2-methylquinoline6628-28-049 % similar Mercaptobenzothiazole149-30-445 % similar 2-Amino-6-ethoxybenzothiazole94-45-144 % similar 6-Nitro-2(3H)-benzothiazolethione4845-58-343 % similar 1,4-Diethoxybenzene122-95-241 % similar 6-Methoxy-2-methylbenzothiazole2941-72-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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