2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine

C18H21NOS — CID 12614460

IUPAC2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine
SMILESCCNCCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NOS/c1-2-19-11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18-19H,2,11-13H2,1H3
InChIKeyUVEYXVMGFQASEJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.42
Rot. Bonds5

About 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine

2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine (PubChem CID 12614460) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine
PubChem CID12614460
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine
SMILESCCNCCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NOS/c1-2-19-11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18-19H,2,11-13H2,1H3
InChIKeyUVEYXVMGFQASEJ-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine (CID 12614460) is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine is CCNCCSC1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine?
The InChIKey is UVEYXVMGFQASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-2-19-11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18-19H,2,11-13H2,1H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine?
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine is sourced from PubChem (CID 12614460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).