2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine

C20H35NS — CID 174898655

IUPAC2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine
SMILESCCCCCCCCC(CCCSCC)C1=CC=CC=CN1
InChIInChI=1S/C20H35NS/c1-3-5-6-7-8-10-14-19(15-13-18-22-4-2)20-16-11-9-12-17-21-20/h9,11-12,16-17,19,21H,3-8,10,13-15,18H2,1-2H3
InChIKeyTWYPSLFLWVFPNK-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.44
Rot. Bonds13

About 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine

2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine (PubChem CID 174898655) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine.

Molecular Properties

Compound Name2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine
PubChem CID174898655
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine
SMILESCCCCCCCCC(CCCSCC)C1=CC=CC=CN1
InChIInChI=1S/C20H35NS/c1-3-5-6-7-8-10-14-19(15-13-18-22-4-2)20-16-11-9-12-17-21-20/h9,11-12,16-17,19,21H,3-8,10,13-15,18H2,1-2H3
InChIKeyTWYPSLFLWVFPNK-UHFFFAOYSA-N
XLogP6.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.44
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-ethylsulfanyldodecan-4-yl)-1H-azepine?
The IUPAC name of 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine (CID 174898655) is 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine.
What is the SMILES notation for 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine?
The canonical SMILES for 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine is CCCCCCCCC(CCCSCC)C1=CC=CC=CN1.
What is the InChIKey of 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine?
The InChIKey is TWYPSLFLWVFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NS/c1-3-5-6-7-8-10-14-19(15-13-18-22-4-2)20-16-11-9-12-17-21-20/h9,11-12,16-17,19,21H,3-8,10,13-15,18H2,1-2H3.
What are the key properties of 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine?
2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine has a molecular weight of 321.57 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyldodecan-4-yl)-1H-azepine is sourced from PubChem (CID 174898655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).