3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride

C21H24ClNS — CID 6447849

IUPAC3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCC(/C=C2\c3ccccc3CSc3ccccc32)C1.Cl
InChIInChI=1S/C21H23NS.ClH/c1-22-12-6-7-16(14-22)13-20-18-9-3-2-8-17(18)15-23-21-11-5-4-10-19(20)21;/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3;1H/b20-13+;
InChIKeyBOYGPUQZESDYMZ-UNUAAEKOSA-N
MW357.95 g/mol
LogP5.49
Rot. Bonds1

About 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride

3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride (PubChem CID 6447849) has the molecular formula C21H24ClNS and a molecular weight of 357.95 g/mol. Its IUPAC name is 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride.

Molecular Properties

Compound Name3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride
PubChem CID6447849
Molecular FormulaC21H24ClNS
Molecular Weight357.95 g/mol
Exact Mass357.13
IUPAC Name3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride
SMILESCN1CCCC(/C=C2\c3ccccc3CSc3ccccc32)C1.Cl
InChIInChI=1S/C21H23NS.ClH/c1-22-12-6-7-16(14-22)13-20-18-9-3-2-8-17(18)15-23-21-11-5-4-10-19(20)21;/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3;1H/b20-13+;
InChIKeyBOYGPUQZESDYMZ-UNUAAEKOSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.95
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Metixene
CID 4167
Pimethixene
CID 4822
Dothiepin
CID 3155
Dosulepin
CID 5284550
Piperidine, 1-methyl-3-(9H-thioxanthen-9-ylmethyl)-, hydrochloride, hydrate (1:1:1)
CID 71177
Dothiepin Hydrochloride
CID 9884029
Tedatioxetine
CID 9878913
Metixene Hydrochloride
CID 64722
Dothiepin, Z-
CID 5282426
2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
4-Methyl-1-(3-thioxanthen-9-ylidenepropyl)piperidine
CID 44310664
cis-Dothiepin hydrochloride
CID 6420022

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride?
The IUPAC name of 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride (CID 6447849) is 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride.
What is the SMILES notation for 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride?
The canonical SMILES for 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride is CN1CCCC(/C=C2\c3ccccc3CSc3ccccc32)C1.Cl.
What is the InChIKey of 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride?
The InChIKey is BOYGPUQZESDYMZ-UNUAAEKOSA-N. The full InChI is InChI=1S/C21H23NS.ClH/c1-22-12-6-7-16(14-22)13-20-18-9-3-2-8-17(18)15-23-21-11-5-4-10-19(20)21;/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3;1H/b20-13+;.
What are the key properties of 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride?
3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride has a molecular weight of 357.95 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-6H-benzo[c][1]benzothiepin-11-ylidenemethyl]-1-methylpiperidine;hydrochloride is sourced from PubChem (CID 6447849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).