1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one

C12H18O3S — CID 171938241

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H18O3S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)16(10,14)15/h9-11H,1,3-7H2,2H3
InChIKeyFEDHQDGOZSCRPL-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.88
Rot. Bonds3

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one (PubChem CID 171938241) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one
PubChem CID171938241
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C12H18O3S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)16(10,14)15/h9-11H,1,3-7H2,2H3
InChIKeyFEDHQDGOZSCRPL-UHFFFAOYSA-N
XLogP1.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one (CID 171938241) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one?
The InChIKey is FEDHQDGOZSCRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)16(10,14)15/h9-11H,1,3-7H2,2H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one has a molecular weight of 242.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 171938241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).