2-(1-ethylsulfanyloctan-3-yl)-1H-azepine

C16H27NS — CID 175280665

IUPAC2-(1-ethylsulfanyloctan-3-yl)-1H-azepine
SMILESCCCCCC(CCSCC)C1=CC=CC=CN1
InChIInChI=1S/C16H27NS/c1-3-5-7-10-15(12-14-18-4-2)16-11-8-6-9-13-17-16/h6,8-9,11,13,15,17H,3-5,7,10,12,14H2,1-2H3
InChIKeyDADWHHLBBSBQGF-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.88
Rot. Bonds9

About 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine

2-(1-ethylsulfanyloctan-3-yl)-1H-azepine (PubChem CID 175280665) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1-ethylsulfanyloctan-3-yl)-1H-azepine
PubChem CID175280665
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-(1-ethylsulfanyloctan-3-yl)-1H-azepine
SMILESCCCCCC(CCSCC)C1=CC=CC=CN1
InChIInChI=1S/C16H27NS/c1-3-5-7-10-15(12-14-18-4-2)16-11-8-6-9-13-17-16/h6,8-9,11,13,15,17H,3-5,7,10,12,14H2,1-2H3
InChIKeyDADWHHLBBSBQGF-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-ethylsulfanyloctan-3-yl)-1H-azepine?
The IUPAC name of 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine (CID 175280665) is 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine.
What is the SMILES notation for 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine?
The canonical SMILES for 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine is CCCCCC(CCSCC)C1=CC=CC=CN1.
What is the InChIKey of 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine?
The InChIKey is DADWHHLBBSBQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-3-5-7-10-15(12-14-18-4-2)16-11-8-6-9-13-17-16/h6,8-9,11,13,15,17H,3-5,7,10,12,14H2,1-2H3.
What are the key properties of 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine?
2-(1-ethylsulfanyloctan-3-yl)-1H-azepine has a molecular weight of 265.47 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyloctan-3-yl)-1H-azepine is sourced from PubChem (CID 175280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).