6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene

C12H20O2S — CID 58801120

IUPAC6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2C=CC(CCS(C)(=O)=O)C1C2
InChIInChI=1S/C12H20O2S/c1-12(2)10-5-4-9(11(12)8-10)6-7-15(3,13)14/h4-5,9-11H,6-8H2,1-3H3
InChIKeyOXALDHBJWHCREP-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.27
Rot. Bonds3

About 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene

6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene (PubChem CID 58801120) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene
PubChem CID58801120
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene
SMILESCC1(C)C2C=CC(CCS(C)(=O)=O)C1C2
InChIInChI=1S/C12H20O2S/c1-12(2)10-5-4-9(11(12)8-10)6-7-15(3,13)14/h4-5,9-11H,6-8H2,1-3H3
InChIKeyOXALDHBJWHCREP-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.27
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 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene?
The IUPAC name of 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene (CID 58801120) is 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene is CC1(C)C2C=CC(CCS(C)(=O)=O)C1C2.
What is the InChIKey of 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene?
The InChIKey is OXALDHBJWHCREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-12(2)10-5-4-9(11(12)8-10)6-7-15(3,13)14/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene?
6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene has a molecular weight of 228.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 58801120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).