1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione

C19H35NO2S — CID 21259985

IUPAC1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione
SMILESCCCCCCCC(CC)SCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-12-17(4-2)23-16-11-15-20-18(21)13-9-10-14-19(20)22/h17H,3-16H2,1-2H3
InChIKeyMBPFLIJDZSFEQZ-UHFFFAOYSA-N
MW341.56 g/mol
LogP5.18
Rot. Bonds12

About 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione

1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione (PubChem CID 21259985) has the molecular formula C19H35NO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione
PubChem CID21259985
Molecular FormulaC19H35NO2S
Molecular Weight341.56 g/mol
Exact Mass341.24
IUPAC Name1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione
SMILESCCCCCCCC(CC)SCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C19H35NO2S/c1-3-5-6-7-8-12-17(4-2)23-16-11-15-20-18(21)13-9-10-14-19(20)22/h17H,3-16H2,1-2H3
InChIKeyMBPFLIJDZSFEQZ-UHFFFAOYSA-N
XLogP5.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.18
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-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione?
The IUPAC name of 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione (CID 21259985) is 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione.
What is the SMILES notation for 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione?
The canonical SMILES for 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione is CCCCCCCC(CC)SCCCN1C(=O)CCCCC1=O.
What is the InChIKey of 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione?
The InChIKey is MBPFLIJDZSFEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S/c1-3-5-6-7-8-12-17(4-2)23-16-11-15-20-18(21)13-9-10-14-19(20)22/h17H,3-16H2,1-2H3.
What are the key properties of 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione?
1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione has a molecular weight of 341.56 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decan-3-ylsulfanylpropyl)azepane-2,7-dione is sourced from PubChem (CID 21259985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).