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

C8H12O3S — CID 58165454

IUPAC1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3OS(=O)(=O)C(C1)C3C2
InChIInChI=1S/C8H12O3S/c1-8-2-5-6(3-8)11-12(9,10)7(5)4-8/h5-7H,2-4H2,1H3
InChIKeyRYJAWNKQOPHBIN-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.90
Rot. Bonds

About 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 58165454) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID58165454
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC12CC3OS(=O)(=O)C(C1)C3C2
InChIInChI=1S/C8H12O3S/c1-8-2-5-6(3-8)11-12(9,10)7(5)4-8/h5-7H,2-4H2,1H3
InChIKeyRYJAWNKQOPHBIN-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 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 58165454) is 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC12CC3OS(=O)(=O)C(C1)C3C2.
What is the InChIKey of 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is RYJAWNKQOPHBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-8-2-5-6(3-8)11-12(9,10)7(5)4-8/h5-7H,2-4H2,1H3.
What are the key properties of 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1-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 1-methyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 58165454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).