5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one

C24H43NO2S — CID 142259326

IUPAC5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one
SMILESCCCCCCCCCCCc1nc(SCCCCCCCC)c(C)c(=O)o1
InChIInChI=1S/C24H43NO2S/c1-4-6-8-10-12-13-14-15-17-19-22-25-23(21(3)24(26)27-22)28-20-18-16-11-9-7-5-2/h4-20H2,1-3H3
InChIKeyVXGRIICWOWHXMV-UHFFFAOYSA-N
MW409.68 g/mol
LogP7.87
Rot. Bonds18

About 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one

5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one (PubChem CID 142259326) has the molecular formula C24H43NO2S and a molecular weight of 409.68 g/mol. Its IUPAC name is 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one.

Molecular Properties

Compound Name5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one
PubChem CID142259326
Molecular FormulaC24H43NO2S
Molecular Weight409.68 g/mol
Exact Mass409.30
IUPAC Name5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one
SMILESCCCCCCCCCCCc1nc(SCCCCCCCC)c(C)c(=O)o1
InChIInChI=1S/C24H43NO2S/c1-4-6-8-10-12-13-14-15-17-19-22-25-23(21(3)24(26)27-22)28-20-18-16-11-9-7-5-2/h4-20H2,1-3H3
InChIKeyVXGRIICWOWHXMV-UHFFFAOYSA-N
XLogP7.87
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.68
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one?
The IUPAC name of 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one (CID 142259326) is 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one.
What is the SMILES notation for 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one?
The canonical SMILES for 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one is CCCCCCCCCCCc1nc(SCCCCCCCC)c(C)c(=O)o1.
What is the InChIKey of 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one?
The InChIKey is VXGRIICWOWHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO2S/c1-4-6-8-10-12-13-14-15-17-19-22-25-23(21(3)24(26)27-22)28-20-18-16-11-9-7-5-2/h4-20H2,1-3H3.
What are the key properties of 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one?
5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one has a molecular weight of 409.68 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-octylsulfanyl-2-undecyl-1,3-oxazin-6-one is sourced from PubChem (CID 142259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).