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

C9H16O3S — CID 115023658

IUPAC7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESCC1CC2CS(=O)(=O)CC(C1)C2O
InChIInChI=1S/C9H16O3S/c1-6-2-7-4-13(11,12)5-8(3-6)9(7)10/h6-10H,2-5H2,1H3
InChIKeyNAIJTGDGMGJAIX-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.44
Rot. Bonds

About 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol

7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (PubChem CID 115023658) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
PubChem CID115023658
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol
SMILESCC1CC2CS(=O)(=O)CC(C1)C2O
InChIInChI=1S/C9H16O3S/c1-6-2-7-4-13(11,12)5-8(3-6)9(7)10/h6-10H,2-5H2,1H3
InChIKeyNAIJTGDGMGJAIX-UHFFFAOYSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol with MolForge

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Related Compounds

7-Fluoro-7-methyl-3-thiabicyclo[3.3.1]nonan-9-ol
CID 115018305
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
1-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 20044168
4-Cyclohexyl-1-propan-2-ylsulfonylbutan-2-ol
CID 57081542
2-(2-Butylsulfonylpropan-2-yl)cyclohexan-1-ol
CID 70093348
Thiolane 1,1-dioxide;2,4,6-trimethylcyclohexan-1-ol
CID 158944127
4-(Tert-butylsulfonylmethyl)cyclohexan-1-ol
CID 163594266
2-(Methylsulfonylmethyl)cyclohexan-1-ol
CID 13581950
2-(2-Ethylsulfonylethyl)-4-propan-2-ylcyclohexan-1-ol
CID 55106625
2-(2-Ethylsulfonylethyl)cyclohexan-1-ol
CID 61748197
4-Ethyl-2-(2-methylsulfonylethyl)cyclohexan-1-ol
CID 61748609

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol (CID 115023658) is 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is CC1CC2CS(=O)(=O)CC(C1)C2O.
What is the InChIKey of 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
The InChIKey is NAIJTGDGMGJAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-6-2-7-4-13(11,12)5-8(3-6)9(7)10/h6-10H,2-5H2,1H3.
What are the key properties of 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol?
7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol has a molecular weight of 204.29 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 115023658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).