8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C9H14O3S — CID 58165400

IUPAC8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1(C)C2CC3OS(=O)(=O)C(C2)C31
InChIInChI=1S/C9H14O3S/c1-9(2)5-3-6-8(9)7(4-5)13(10,11)12-6/h5-8H,3-4H2,1-2H3
InChIKeyBIKCWRTVKKOSRQ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.15
Rot. Bonds

About 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58165400) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58165400
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1(C)C2CC3OS(=O)(=O)C(C2)C31
InChIInChI=1S/C9H14O3S/c1-9(2)5-3-6-8(9)7(4-5)13(10,11)12-6/h5-8H,3-4H2,1-2H3
InChIKeyBIKCWRTVKKOSRQ-UHFFFAOYSA-N
XLogP1.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-9-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59215489
6-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 88908362
9-(Fluoromethyl)-2-methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 89041260
1,2,2,7,8-Pentamethyl-6-(trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 134192903
9-(Trifluoromethyl)-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655036
3-(5,5-Dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)-1,1-difluoro-2-methylpropane-1-sulfonate
CID 172525645
4-Oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 57890853
5-Methylidene-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5-oxide
CID 57925348
1,3,8-Trimethyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58165420
7-Methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58165452
1-Methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58165454
3-Methyl-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 58165486

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58165400) is 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1(C)C2CC3OS(=O)(=O)C(C2)C31.
What is the InChIKey of 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is BIKCWRTVKKOSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-9(2)5-3-6-8(9)7(4-5)13(10,11)12-6/h5-8H,3-4H2,1-2H3.
What are the key properties of 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 202.27 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58165400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).