1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

HCID 3055979

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: Clc1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2
InChIKey: ZYUDAIAKGACNCP-UHFFFAOYSA-N
Molecular formula: C18H19ClN2S
Average molar mass: 330.9 g/mol

Names & identifiers

Preferred name: 1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
IUPAC: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

Names & synonyms

52548-24-0SCHEMBL11704408ZYUDAIAKGACNCP-UHFFFAOYSA-N1-(2-chloro-10,11-dihydro-dibenzo[b,f]thiepin--10-yl)-piperazine1-(2-chloro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-piperazine

Database identifiers

PubChem CID: 3055979
Nikkaji: J395.329G

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 40.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 374

Related reactions

9 records

New reaction record

HRID 98086As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 435612As reactantuspto-grants-1977_02

HRID 435614As productuspto-grants-1977_02

HRID 435647As reactantuspto-grants-1977_02

HRID 435672As reactantuspto-grants-1977_02

HRID 435674As productuspto-grants-1977_02

HRID 435707As reactantuspto-grants-1977_02

HRID 1540563As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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