Sodium 3-(2-benzothiazolylthio)-1-propanesulfonate

C10H10NNaO3S3CAS 49625-94-7311.36 g/mol

Open in Covalent MOL file
O−SOOSNSNa+
SulfideSulfonic acid

Properties

Molecular formula
C10H10NNaO3S3
Molar mass
311.36 g/mol
Exact mass
310.9721 Da
logP
2.29Crippen estimate
Polar surface area
67.3 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
49625-94-7
SMILES
[O-]S(=O)(=O)CCCSc1nc2ccccc2s1.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt (1:1)
  • Sodium 3-(benzothiazolyl-2-thio)propylsulfonate
  • 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt
  • 3-(2-Benzothiazolylthio)-1-propanesulfonic acid sodium salt

Work with Sodium 3-(2-benzothiazolylthio)-1-propanesulfonate

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 DM120-78-544 % similar Bis(sodium sulfopropyl) disulfide27206-35-544 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-443 % similar TCMTB21564-17-043 % similar 2-(Methylthio)benzothiazole615-22-541 % similar Sodium 3-(10H-phenothiazin-10-yl)propane-1-sulfonate101199-38-641 % similar N,N-Dicyclohexyl-2-benzothiazolesulfenamide4979-32-240 % similar Accelerator CZ95-33-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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