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

C₁₀H₁₀NNaO₃S₃CAS 49625-94-7311.36 g/mol

Open in Covalent MOL file

Sulfide Sulfonic 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 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Identifiers

CAS number

49625-94-7

SMILES

[O-]S(=O)(=O)CCCSc1nc2ccccc2s1.[Na+]

InChIKey

YXYDKEGYAUWLIT-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);

Weigh it out

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

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

PubChem CAS Common Chemistry NIST WebBook