chempirical

Ku-55933

C21H17NO3S2CAS 587871-26-9395.49 g/mol

Open in Covalent MOL file
ONOOSS
EtherSulfideTertiary amine

Properties

Molecular formula
C21H17NO3S2
Molar mass
395.49 g/mol
Exact mass
395.0650 Da
logP
4.76Crippen estimate
Polar surface area
42.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
2

Hazards

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

Identifiers

CAS number
587871-26-9
SMILES
C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4
InChIKey
XRKYMMUGXMWDAO-UHFFFAOYSA-N
InChI
InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2

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Work with Ku-55933

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

Ku-60019925701-49-150 % similar Ly294002154447-36-646 % similar 4-Phenylmorpholine92-53-530 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook