2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine

C19H23NOS — CID 3067362

IUPAC2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1Oc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H23NOS/c1-3-20(4-2)14-13-16-15-9-5-7-11-18(15)22-19-12-8-6-10-17(19)21-16/h5-12,16H,3-4,13-14H2,1-2H3
InChIKeyMBGLBBVRZGIUDD-UHFFFAOYSA-N
MW313.47 g/mol
LogP5.00
Rot. Bonds5

About 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine

2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine (PubChem CID 3067362) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine
PubChem CID3067362
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC Name2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCC1Oc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H23NOS/c1-3-20(4-2)14-13-16-15-9-5-7-11-18(15)22-19-12-8-6-10-17(19)21-16/h5-12,16H,3-4,13-14H2,1-2H3
InChIKeyMBGLBBVRZGIUDD-UHFFFAOYSA-N
XLogP5.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine (CID 3067362) is 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine is CCN(CC)CCC1Oc2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine?
The InChIKey is MBGLBBVRZGIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-3-20(4-2)14-13-16-15-9-5-7-11-18(15)22-19-12-8-6-10-17(19)21-16/h5-12,16H,3-4,13-14H2,1-2H3.
What are the key properties of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine?
2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine has a molecular weight of 313.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine is sourced from PubChem (CID 3067362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).