1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one

C19H32O2S — CID 171948467

IUPAC1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
SMILESC=CCCCCCCCCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-19(20)16-14-17-12-13-18(15-16)22(17)21/h2,16-18H,1,3-15H2
InChIKeyHZVOZKFOQZBMFZ-UHFFFAOYSA-N
MW324.53 g/mol
LogP4.94
Rot. Bonds11

About 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one

1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one (PubChem CID 171948467) has the molecular formula C19H32O2S and a molecular weight of 324.53 g/mol. Its IUPAC name is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one.

Molecular Properties

Compound Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
PubChem CID171948467
Molecular FormulaC19H32O2S
Molecular Weight324.53 g/mol
Exact Mass324.21
IUPAC Name1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
SMILESC=CCCCCCCCCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-19(20)16-14-17-12-13-18(15-16)22(17)21/h2,16-18H,1,3-15H2
InChIKeyHZVOZKFOQZBMFZ-UHFFFAOYSA-N
XLogP4.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexyl-1-dodecylsulfonylhept-6-en-3-one
CID 175364383
1-(1,1-Dioxothiolan-3-yl)oct-7-en-1-one
CID 107008353
1-(1,1-Dioxothiolan-3-yl)non-8-en-2-one
CID 107011237
1-(8-Thiabicyclo[3.2.1]octan-3-yl)hept-6-en-1-one
CID 171937874
1-(8-Oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)hept-6-en-1-one
CID 171937875
1-(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)hept-6-en-1-one
CID 171937876
5-Methyl-1-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one
CID 171937924
1-(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one
CID 171937925
3-Methyl-1-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
CID 171938240
1-(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one
CID 171938241
3-Methyl-1-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
CID 171938312
1-(8-Thiabicyclo[3.2.1]octan-3-yl)pent-4-en-1-one
CID 171938405

Frequently Asked Questions

What is the IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one?
The IUPAC name of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one (CID 171948467) is 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one.
What is the SMILES notation for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one?
The canonical SMILES for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one is C=CCCCCCCCCCC(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one?
The InChIKey is HZVOZKFOQZBMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2S/c1-2-3-4-5-6-7-8-9-10-11-19(20)16-14-17-12-13-18(15-16)22(17)21/h2,16-18H,1,3-15H2.
What are the key properties of 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one?
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one has a molecular weight of 324.53 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one is sourced from PubChem (CID 171948467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).