2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C9H14O3S — CID 59215482

IUPAC2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3(C)C2
InChIInChI=1S/C9H14O3S/c1-5-6-3-7-8(5)12-13(10,11)9(7,2)4-6/h5-8H,3-4H2,1-2H3
InChIKeyBAOBGRDNSSBTFU-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.15
Rot. Bonds

About 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 59215482) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID59215482
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Name2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2CC3C1OS(=O)(=O)C3(C)C2
InChIInChI=1S/C9H14O3S/c1-5-6-3-7-8(5)12-13(10,11)9(7,2)4-6/h5-8H,3-4H2,1-2H3
InChIKeyBAOBGRDNSSBTFU-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 59215482) is 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2CC3C1OS(=O)(=O)C3(C)C2.
What is the InChIKey of 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is BAOBGRDNSSBTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-5-6-3-7-8(5)12-13(10,11)9(7,2)4-6/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
2,6-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 2,6-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 59215482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).