2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride

C18H22ClNS2 — CID 12514561

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCSC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H21NS2.ClH/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;/h3-10,18H,11-13H2,1-2H3;1H
InChIKeyMWYZUWVRTUXKKR-UHFFFAOYSA-N
MW351.97 g/mol
LogP5.10
Rot. Bonds4

About 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride (PubChem CID 12514561) has the molecular formula C18H22ClNS2 and a molecular weight of 351.97 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride
PubChem CID12514561
Molecular FormulaC18H22ClNS2
Molecular Weight351.97 g/mol
Exact Mass351.09
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCSC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C18H21NS2.ClH/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;/h3-10,18H,11-13H2,1-2H3;1H
InChIKeyMWYZUWVRTUXKKR-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.97
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride (CID 12514561) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride is CN(C)CCSC1c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride?
The InChIKey is MWYZUWVRTUXKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS2.ClH/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;/h3-10,18H,11-13H2,1-2H3;1H.
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride has a molecular weight of 351.97 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylsulfanyl)-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 12514561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).