2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine

C17H16ClNOS — CID 12614479

IUPAC2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyLQJNHUYUELHJJI-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.90
Rot. Bonds4

About 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine

2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine (PubChem CID 12614479) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
PubChem CID12614479
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine
SMILESCNCCSC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
InChIKeyLQJNHUYUELHJJI-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The IUPAC name of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine (CID 12614479) is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The canonical SMILES for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine is CNCCSC1=Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
The InChIKey is LQJNHUYUELHJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine?
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine has a molecular weight of 317.84 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 12614479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).