1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine

C19H21NS — CID 11834842

IUPAC1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine
SMILESc1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2
InChIKeyUTNUUYXIIWEJCI-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.92
Rot. Bonds1

About 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine

1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine (PubChem CID 11834842) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine
PubChem CID11834842
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine
SMILESc1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2
InChIKeyUTNUUYXIIWEJCI-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine (CID 11834842) is 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine is c1ccc2c(c1)CC(N1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine?
The InChIKey is UTNUUYXIIWEJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine?
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine has a molecular weight of 295.45 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperidine is sourced from PubChem (CID 11834842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).