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

C18H21NOS — CID 12614429

IUPAC2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NOS/c1-19(2)11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3
InChIKeyKQAQPYPWZWQZDA-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.37
Rot. Bonds4

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

2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine (PubChem CID 12614429) 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,N-dimethylethanamine.

Molecular Properties

Compound Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine
PubChem CID12614429
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSC1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NOS/c1-19(2)11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3
InChIKeyKQAQPYPWZWQZDA-UHFFFAOYSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.37
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-dimethylethanamine?
The IUPAC name of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine (CID 12614429) is 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine is CN(C)CCSC1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine?
The InChIKey is KQAQPYPWZWQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-19(2)11-12-21-18-13-14-7-3-5-9-16(14)20-17-10-6-4-8-15(17)18/h3-10,18H,11-13H2,1-2H3.
What are the key properties of 2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine?
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-dimethylethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.37, 4 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-dimethylethanamine is sourced from PubChem (CID 12614429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).