1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one

C14H22O3S — CID 171937925

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H22O3S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)18(12,16)17/h4,11-13H,3,5-9H2,1-2H3
InChIKeySHAVGKAGVBIQLM-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.66
Rot. Bonds4

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one (PubChem CID 171937925) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one
PubChem CID171937925
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C14H22O3S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)18(12,16)17/h4,11-13H,3,5-9H2,1-2H3
InChIKeySHAVGKAGVBIQLM-UHFFFAOYSA-N
XLogP2.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.66
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)-5-methylhex-4-en-1-one?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one (CID 171937925) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one is CC(C)=CCCC(=O)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one?
The InChIKey is SHAVGKAGVBIQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)18(12,16)17/h4,11-13H,3,5-9H2,1-2H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one has a molecular weight of 270.39 g/mol, XLogP of 2.66, 4 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)-5-methylhex-4-en-1-one is sourced from PubChem (CID 171937925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).