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

C18H18ClNOS — CID 14476080

IUPAC2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJUZIIKKOCASNIT-UHFFFAOYSA-N
MW331.87 g/mol
LogP5.24
Rot. Bonds4

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

2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine (PubChem CID 14476080) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
PubChem CID14476080
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyJUZIIKKOCASNIT-UHFFFAOYSA-N
XLogP5.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.87
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,N-dimethylethanamine?
The IUPAC name of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine (CID 14476080) is 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine is CN(C)CCSC1=Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is JUZIIKKOCASNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20(2)9-10-22-18-11-13-5-3-4-6-16(13)21-17-8-7-14(19)12-15(17)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine?
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine has a molecular weight of 331.87 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 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,N-dimethylethanamine is sourced from PubChem (CID 14476080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).