5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine

C16H15BrOS — CID 18787012

IUPAC5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESBrCCOC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C16H15BrOS/c17-9-10-18-14-11-12-5-1-3-7-15(12)19-16-8-4-2-6-13(14)16/h1-8,14H,9-11H2
InChIKeyLOFJXRFXUFVIKO-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.85
Rot. Bonds3

About 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine

5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 18787012) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID18787012
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
SMILESBrCCOC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C16H15BrOS/c17-9-10-18-14-11-12-5-1-3-7-15(12)19-16-8-4-2-6-13(14)16/h1-8,14H,9-11H2
InChIKeyLOFJXRFXUFVIKO-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
CID 21198
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
CID 29652
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
CID 90870918
(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate
CID 154925575
7-hexoxybicyclo[4.2.0]octa-1,3,5-triene
CID 122208722
1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
CID 6947800
ethyl 1-[2-[(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylate
CID 50851762
(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) acetate
CID 11834856
(3R)-1-[2-[(1,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]ethyl]piperidine-3-carboxylic acid
CID 70143140
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 3038760

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine (CID 18787012) is 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine is BrCCOC1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is LOFJXRFXUFVIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c17-9-10-18-14-11-12-5-1-3-7-15(12)19-16-8-4-2-6-13(14)16/h1-8,14H,9-11H2.
What are the key properties of 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine?
5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 335.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 18787012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).