chempirical

5-Chloro-2-mercaptobenzothiazole

C7H4ClNS2CAS 5331-91-9201.69 g/mol

Open in Covalent MOL file
HSNClS
Aryl halideThiol

Properties

Molecular formula
C7H4ClNS2
Molar mass
201.69 g/mol
Exact mass
200.9474 Da
Melting point
201–202 °C
logP
3.24Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
5331-91-9
SMILES
Sc1nc2cc(Cl)ccc2s1
InChIKey
NKYDKCVZNMNZCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

Weigh it out

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

Names and synonyms

10 names
  • 2(3H)-Benzothiazolethione, 5-chloro-
  • 2-Benzothiazolethiol, 5-chloro-
  • 5-Chloro-2(3H)-benzothiazolethione
  • SH-Benzothiazole
  • 5-Chloro-2-benzothiazolethiol
  • 2-Mercapto-5-chlorobenzothiazole
  • 5-Chlorobenzothiazoline-2-thione
  • 5-Chloro-1,3-benzothiazole-2-thiol
  • NSC 3934
  • 5-Chloro-2-mercaptobenzo[d]thiazole

Work with 5-Chloro-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-Chloro-2-methylbenzothiazole1006-99-159 % similar 5-Chloro-2(3H)-benzothiazolone20600-44-659 % similar Mercaptobenzothiazole149-30-453 % similar 6-Amino-2-mercaptobenzothiazole7442-07-146 % similar 2,6-Dichlorobenzothiazole3622-23-944 % similar 6-Nitro-2(3H)-benzothiazolethione4845-58-343 % similar 5-Chloro-2-mercaptobenzoxazole22876-19-342 % similar 7-Chloroquinaldine4965-33-741 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook