2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride

C17H17Cl2NS2 — CID 12794957

IUPAC2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride
SMILESCNCCSC1=Cc2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C17H16ClNS2.ClH/c1-19-8-9-20-17-10-12-4-2-3-5-15(12)21-16-7-6-13(18)11-14(16)17;/h2-7,10-11,19H,8-9H2,1H3;1H
InChIKeyVJYYRHYBWRYGPL-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.68
Rot. Bonds4

About 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride

2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride (PubChem CID 12794957) has the molecular formula C17H17Cl2NS2 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride
PubChem CID12794957
Molecular FormulaC17H17Cl2NS2
Molecular Weight370.37 g/mol
Exact Mass369.02
IUPAC Name2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride
SMILESCNCCSC1=Cc2ccccc2Sc2ccc(Cl)cc21.Cl
InChIInChI=1S/C17H16ClNS2.ClH/c1-19-8-9-20-17-10-12-4-2-3-5-15(12)21-16-7-6-13(18)11-14(16)17;/h2-7,10-11,19H,8-9H2,1H3;1H
InChIKeyVJYYRHYBWRYGPL-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride?
The IUPAC name of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride (CID 12794957) is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride.
What is the SMILES notation for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride?
The canonical SMILES for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride is CNCCSC1=Cc2ccccc2Sc2ccc(Cl)cc21.Cl.
What is the InChIKey of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride?
The InChIKey is VJYYRHYBWRYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS2.ClH/c1-19-8-9-20-17-10-12-4-2-3-5-15(12)21-16-7-6-13(18)11-14(16)17;/h2-7,10-11,19H,8-9H2,1H3;1H.
What are the key properties of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride?
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride has a molecular weight of 370.37 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N-methylethanamine;hydrochloride is sourced from PubChem (CID 12794957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).