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

C20H25NOS — CID 12614439

IUPAC2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C20H25NOS/c1-3-21(4-2)13-14-23-20-15-16-9-5-7-11-18(16)22-19-12-8-6-10-17(19)20/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyZLNOSYSAPKRDEO-UHFFFAOYSA-N
MW327.49 g/mol
LogP5.15
Rot. Bonds6

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

2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine (PubChem CID 12614439) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine
PubChem CID12614439
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine
SMILESCCN(CC)CCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C20H25NOS/c1-3-21(4-2)13-14-23-20-15-16-9-5-7-11-18(16)22-19-12-8-6-10-17(19)20/h5-12,20H,3-4,13-15H2,1-2H3
InChIKeyZLNOSYSAPKRDEO-UHFFFAOYSA-N
XLogP5.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine (CID 12614439) is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine is CCN(CC)CCSC1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine?
The InChIKey is ZLNOSYSAPKRDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-23-20-15-16-9-5-7-11-18(16)22-19-12-8-6-10-17(19)20/h5-12,20H,3-4,13-15H2,1-2H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine?
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine has a molecular weight of 327.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 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,N-diethylethanamine is sourced from PubChem (CID 12614439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).