chempirical

2-(Methylthio)benzothiazole

C8H7NS2CAS 615-22-5181.27 g/mol

Open in Covalent MOL file
SNS
Sulfide

Properties

Molecular formula
C8H7NS2
Molar mass
181.27 g/mol
Exact mass
181.0020 Da
Melting point
44 °C
Boiling point
174–175 °C (at 22 Torr)
logP
3.02Crippen estimate
Polar surface area
12.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
615-22-5
SMILES
CSc1nc2ccccc2s1
InChIKey
UTBVIMLZIRIFFR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

Weigh it out

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

Names and synonyms

8 names
  • Benzothiazole, 2-(methylthio)-
  • 2-(Methylmercapto)benzothiazole
  • Methylcaptax
  • NSC 31259
  • NSC 41046
  • NSC 5352
  • 2-Methylsulfanyl-1,3-benzothiazole
  • 2-(Methylthio)benzo[d]thiazole

Work with 2-(Methylthio)benzothiazole

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

Accelerator dm120-78-568 % similar N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide95-31-856 % similar Tcmtb21564-17-053 % similar 2-Methylbenzothiazole120-75-252 % similar 2-(4-Morpholinothio)benzothiazole102-77-249 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-449 % similar N,N-Dicyclohexyl-2-benzothiazolesulfenamide4979-32-248 % similar Accelerator cz95-33-048 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook