1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione

C21H39NO2S — CID 21259936

IUPAC1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione
SMILESCCCCCC(CCCC)SCCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C21H39NO2S/c1-3-5-8-14-19(13-6-4-2)25-18-12-7-11-17-22-20(23)15-9-10-16-21(22)24/h19H,3-18H2,1-2H3
InChIKeyNTJLJPJTBOTXNE-UHFFFAOYSA-N
MW369.62 g/mol
LogP5.96
Rot. Bonds14

About 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione

1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione (PubChem CID 21259936) has the molecular formula C21H39NO2S and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione
PubChem CID21259936
Molecular FormulaC21H39NO2S
Molecular Weight369.62 g/mol
Exact Mass369.27
IUPAC Name1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione
SMILESCCCCCC(CCCC)SCCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C21H39NO2S/c1-3-5-8-14-19(13-6-4-2)25-18-12-7-11-17-22-20(23)15-9-10-16-21(22)24/h19H,3-18H2,1-2H3
InChIKeyNTJLJPJTBOTXNE-UHFFFAOYSA-N
XLogP5.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione?
The IUPAC name of 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione (CID 21259936) is 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione.
What is the SMILES notation for 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione?
The canonical SMILES for 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione is CCCCCC(CCCC)SCCCCCN1C(=O)CCCCC1=O.
What is the InChIKey of 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione?
The InChIKey is NTJLJPJTBOTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2S/c1-3-5-8-14-19(13-6-4-2)25-18-12-7-11-17-22-20(23)15-9-10-16-21(22)24/h19H,3-18H2,1-2H3.
What are the key properties of 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione?
1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione has a molecular weight of 369.62 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-decan-5-ylsulfanylpentyl)azepane-2,7-dione is sourced from PubChem (CID 21259936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).