1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one

C24H44O3S — CID 171939342

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C24H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(25)21-19-22-16-15-17-23(20-21)28(22,26)27/h21-23H,2-20H2,1H3
InChIKeyFNMBBCSMEJLRMS-UHFFFAOYSA-N
MW412.68 g/mol
LogP6.78
Rot. Bonds15

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one (PubChem CID 171939342) has the molecular formula C24H44O3S and a molecular weight of 412.68 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
PubChem CID171939342
Molecular FormulaC24H44O3S
Molecular Weight412.68 g/mol
Exact Mass412.30
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C24H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(25)21-19-22-16-15-17-23(20-21)28(22,26)27/h21-23H,2-20H2,1H3
InChIKeyFNMBBCSMEJLRMS-UHFFFAOYSA-N
XLogP6.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
1-cyclobutyldodecan-1-one
CID 115811550
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
CID 171938022
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
CID 171950099
1-cyclohexyldecan-1-one
CID 63409715
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
CID 171938178
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
1-(8-azabicyclo[3.2.1]octan-3-yl)undecan-1-one
CID 171941682
1-(3-ethylcyclopentyl)tridecan-1-one
CID 65406595
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one (CID 171939342) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one?
The InChIKey is FNMBBCSMEJLRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(25)21-19-22-16-15-17-23(20-21)28(22,26)27/h21-23H,2-20H2,1H3.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one has a molecular weight of 412.68 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one is sourced from PubChem (CID 171939342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).