3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H24O3S — CID 171952164

IUPAC3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)=CCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H24O3S/c1-11(2)5-4-8-14(15)9-12-6-3-7-13(10-14)18(12,16)17/h5,12-13,15H,3-4,6-10H2,1-2H3
InChIKeyUQTOZEYKWKILQG-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952164) has the molecular formula C14H24O3S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171952164
Molecular FormulaC14H24O3S
Molecular Weight272.41 g/mol
Exact Mass272.14
IUPAC Name3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)=CCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H24O3S/c1-11(2)5-4-8-14(15)9-12-6-3-7-13(10-14)18(12,16)17/h5,12-13,15H,3-4,6-10H2,1-2H3
InChIKeyUQTOZEYKWKILQG-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962632
3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957537
9,9-dioxo-3-[(Z)-prop-1-enyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171953211
8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953177
9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961182
3-[(3,5-dimethylphenyl)methyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962161
8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171957234
8-benzyl-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171952151
1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999
3-(3-methylbut-2-enyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952857
8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171952735
9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171963923

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171952164) is 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is CC(C)=CCCC1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UQTOZEYKWKILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3S/c1-11(2)5-4-8-14(15)9-12-6-3-7-13(10-14)18(12,16)17/h5,12-13,15H,3-4,6-10H2,1-2H3.
What are the key properties of 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 272.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).