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

C8H12O3S — CID 58165452

IUPAC7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3CC1OS(=O)(=O)C2C3
InChIInChI=1S/C8H12O3S/c1-8-4-5-2-6(8)11-12(9,10)7(8)3-5/h5-7H,2-4H2,1H3
InChIKeyJXBHHQDQJINFRX-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.90
Rot. Bonds

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

7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58165452) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58165452
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3CC1OS(=O)(=O)C2C3
InChIInChI=1S/C8H12O3S/c1-8-4-5-2-6(8)11-12(9,10)7(8)3-5/h5-7H,2-4H2,1H3
InChIKeyJXBHHQDQJINFRX-UHFFFAOYSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58165452) is 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC12CC3CC1OS(=O)(=O)C2C3.
What is the InChIKey of 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is JXBHHQDQJINFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-8-4-5-2-6(8)11-12(9,10)7(8)3-5/h5-7H,2-4H2,1H3.
What are the key properties of 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 188.25 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58165452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).