3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene

C12H20O2S — CID 170008590

IUPAC3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene
SMILESCC1(C)C=C2CC(CC(S(C)(=O)=O)C2)C1
InChIInChI=1S/C12H20O2S/c1-12(2)7-9-4-10(8-12)6-11(5-9)15(3,13)14/h7,10-11H,4-6,8H2,1-3H3
InChIKeyHKOVVWWDAUNTKS-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.56
Rot. Bonds1

About 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene

3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene (PubChem CID 170008590) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene.

Molecular Properties

Compound Name3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene
PubChem CID170008590
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene
SMILESCC1(C)C=C2CC(CC(S(C)(=O)=O)C2)C1
InChIInChI=1S/C12H20O2S/c1-12(2)7-9-4-10(8-12)6-11(5-9)15(3,13)14/h7,10-11H,4-6,8H2,1-3H3
InChIKeyHKOVVWWDAUNTKS-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene?
The IUPAC name of 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene (CID 170008590) is 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene.
What is the SMILES notation for 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene?
The canonical SMILES for 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene is CC1(C)C=C2CC(CC(S(C)(=O)=O)C2)C1.
What is the InChIKey of 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene?
The InChIKey is HKOVVWWDAUNTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2)7-9-4-10(8-12)6-11(5-9)15(3,13)14/h7,10-11H,4-6,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene?
3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene has a molecular weight of 228.36 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene is sourced from PubChem (CID 170008590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).