1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione

C30H49NO2S — CID 21260078

IUPAC1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione
SMILESCCCCCCCCCCCCCCC(CCC)SN1C(=O)CCCC(c2ccccc2)C1=O
InChIInChI=1S/C30H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-27(20-4-2)34-31-29(32)25-19-24-28(30(31)33)26-21-16-15-17-22-26/h15-17,21-22,27-28H,3-14,18-20,23-25H2,1-2H3
InChIKeyFXIZNQPNNAOBCM-UHFFFAOYSA-N
MW487.79 g/mol
LogP9.22
Rot. Bonds18

About 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione

1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione (PubChem CID 21260078) has the molecular formula C30H49NO2S and a molecular weight of 487.79 g/mol. Its IUPAC name is 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione.

Molecular Properties

Compound Name1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione
PubChem CID21260078
Molecular FormulaC30H49NO2S
Molecular Weight487.79 g/mol
Exact Mass487.35
IUPAC Name1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione
SMILESCCCCCCCCCCCCCCC(CCC)SN1C(=O)CCCC(c2ccccc2)C1=O
InChIInChI=1S/C30H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-27(20-4-2)34-31-29(32)25-19-24-28(30(31)33)26-21-16-15-17-22-26/h15-17,21-22,27-28H,3-14,18-20,23-25H2,1-2H3
InChIKeyFXIZNQPNNAOBCM-UHFFFAOYSA-N
XLogP9.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 59.22
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-dodecan-4-ylsulfanyl-3-phenylpyrrolidine-2,5-dione
CID 21260073
6-decyl-1-hydroxy-3-phenylpiperidin-2-one
CID 56985984
(6R)-6-[4-(2-chlorophenyl)sulfanylundecyl]oxan-2-one
CID 18597522
[(2E)-2-hexylidenecyclopentyl]benzene
CID 15354301
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
7-heptan-2-yl-1-methyl-6-propan-2-ylazepan-2-one
CID 138647294
pentadecan-3-ylsulfanylbenzene
CID 22237783
3-octan-4-yl-2-phenylimidazolidin-4-one
CID 106021439
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
CID 21260045
1-butyl-4-phenylpyrrolidine-2,3-dione
CID 57099004
1-decylsulfanylpyrrolidine-2,5-dione
CID 13352145

Frequently Asked Questions

What is the IUPAC name of 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione?
The IUPAC name of 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione (CID 21260078) is 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione.
What is the SMILES notation for 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione?
The canonical SMILES for 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione is CCCCCCCCCCCCCCC(CCC)SN1C(=O)CCCC(c2ccccc2)C1=O.
What is the InChIKey of 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione?
The InChIKey is FXIZNQPNNAOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-18-23-27(20-4-2)34-31-29(32)25-19-24-28(30(31)33)26-21-16-15-17-22-26/h15-17,21-22,27-28H,3-14,18-20,23-25H2,1-2H3.
What are the key properties of 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione?
1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione has a molecular weight of 487.79 g/mol, XLogP of 9.22, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecan-4-ylsulfanyl-3-phenylazepane-2,7-dione is sourced from PubChem (CID 21260078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).