2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine

C20H24ClNOS — CID 14476083

IUPAC2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSC1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClNOS/c1-3-22(4-2)11-12-24-20-13-15-7-5-6-8-18(15)23-19-10-9-16(21)14-17(19)20/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyFLQUPVMFDKZWRY-UHFFFAOYSA-N
MW361.94 g/mol
LogP5.80
Rot. Bonds6

About 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine

2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine (PubChem CID 14476083) has the molecular formula C20H24ClNOS and a molecular weight of 361.94 g/mol. Its IUPAC name is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine
PubChem CID14476083
Molecular FormulaC20H24ClNOS
Molecular Weight361.94 g/mol
Exact Mass361.13
IUPAC Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSC1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClNOS/c1-3-22(4-2)11-12-24-20-13-15-7-5-6-8-18(15)23-19-10-9-16(21)14-17(19)20/h5-10,14,20H,3-4,11-13H2,1-2H3
InChIKeyFLQUPVMFDKZWRY-UHFFFAOYSA-N
XLogP5.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.94
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine (CID 14476083) is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine is CCN(CC)CCSC1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine?
The InChIKey is FLQUPVMFDKZWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNOS/c1-3-22(4-2)11-12-24-20-13-15-7-5-6-8-18(15)23-19-10-9-16(21)14-17(19)20/h5-10,14,20H,3-4,11-13H2,1-2H3.
What are the key properties of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine?
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine has a molecular weight of 361.94 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 14476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).