3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol

C8H14O3S — CID 115018281

IUPAC3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CCCC(C1)C2O
InChIInChI=1S/C8H14O3S/c9-8-6-2-1-3-7(8)5-12(10,11)4-6/h6-9H,1-5H2
InChIKeyWSMBJWDCVFCGTF-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.19
Rot. Bonds

About 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol

3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (PubChem CID 115018281) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
PubChem CID115018281
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESO=S1(=O)CC2CCCC(C1)C2O
InChIInChI=1S/C8H14O3S/c9-8-6-2-1-3-7(8)5-12(10,11)4-6/h6-9H,1-5H2
InChIKeyWSMBJWDCVFCGTF-UHFFFAOYSA-N
XLogP0.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol with MolForge

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Related Compounds

7-Fluoro-7-methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115033318
7,7-Difluoro-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115035491
2-(2-Butylsulfonylpropan-2-yl)cyclohexan-1-ol
CID 70093348
3-Thiabicyclo[3.3.1]nonan-9-ol
CID 91308315
Thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol
CID 158944127
4-Ethyl-2-(2-methylsulfonylethyl)cyclohexan-1-ol
CID 61748609
4-Ethyl-2-(2-ethylsulfonylethyl)cyclohexan-1-ol
CID 61748611
2-(2-Methylsulfonylethyl)-4-propylcyclohexan-1-ol
CID 61749004
4-Methyl-2-(2-methylsulfonylethyl)cyclohexan-1-ol
CID 61749593
2-(2-Ethylsulfonylethyl)-4-methylcyclohexan-1-ol
CID 61749595
2-(2-Ethylsulfonylethyl)-4-propylcyclohexan-1-ol
CID 61751147
4-Methyl-2-(3-methylsulfonylpropyl)cyclohexan-1-ol
CID 63196199

Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (CID 115018281) is 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is O=S1(=O)CC2CCCC(C1)C2O.
What is the InChIKey of 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The InChIKey is WSMBJWDCVFCGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c9-8-6-2-1-3-7(8)5-12(10,11)4-6/h6-9H,1-5H2.
What are the key properties of 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol has a molecular weight of 190.26 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 115018281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).