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

C17H18ClNOS — CID 14476088

IUPAC2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3
InChIKeyFDGCRXPCMPSAHR-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.68
Rot. Bonds4

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

2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine (PubChem CID 14476088) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
PubChem CID14476088
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
SMILESCNCCSC1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H18ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3
InChIKeyFDGCRXPCMPSAHR-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-methylethanamine?
The IUPAC name of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine (CID 14476088) is 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine.
What is the SMILES notation for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
The canonical SMILES for 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine is CNCCSC1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
The InChIKey is FDGCRXPCMPSAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,11,17,19H,8-10H2,1H3.
What are the key properties of 2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine?
2-[(3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine has a molecular weight of 319.86 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 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-methylethanamine is sourced from PubChem (CID 14476088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).