11-Chlorodibenzo(b,f)(1,4)thiazepine

C13H8ClNSCAS 13745-86-3245.72 g/mol

Open in Covalent MOL file
ClNS
ImineSulfide

Properties

Molecular formula
C13H8ClNS
Molar mass
245.72 g/mol
Exact mass
245.0066 Da
Melting point
110–111 °C
logP
4.47Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13745-86-3
SMILES
ClC1=Nc2ccccc2Sc2ccccc21
InChIKey
ZFOZNNFYECYUQB-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H

Weigh it out

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

Names and synonyms

2 names
  • 11-Chlorodibenzo[B,F][1,4]thiazepine
  • Dibenzo[b,f][1,4]thiazepine, 11-chloro-

Work with 11-Chlorodibenzo(b,f)(1,4)thiazepine

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

Dibenzo[b,f][1,4]thiazepin-11(10H)-one3159-07-761 % similar Quetiapine dimer impurity945668-94-054 % similar Norquetiapine5747-48-851 % similar 11-Piperazinodibenzo[b,f][1,4]thiazepine dihydrochloride111974-74-448 % similar Quetiapine111974-69-738 % similar O-Dibenzo[b,f][1,4]thiazepinyl Quetiapine1800608-95-037 % similar 4H-1,4-Benzothiazin-3-one5325-20-237 % similar 2,2'-Dibenzoylaminodiphenyl disulfide135-57-936 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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