1-methyl-4-methylsulfonylbicyclo[2.2.2]octane

C10H18O2S — CID 579277

IUPAC1-methyl-4-methylsulfonylbicyclo[2.2.2]octane
SMILESCC12CCC(S(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C10H18O2S/c1-9-3-6-10(7-4-9,8-5-9)13(2,11)12/h3-8H2,1-2H3
InChIKeyTVLGUFAVQMZKKI-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.14
Rot. Bonds1

About 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane

1-methyl-4-methylsulfonylbicyclo[2.2.2]octane (PubChem CID 579277) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylbicyclo[2.2.2]octane
PubChem CID579277
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-methyl-4-methylsulfonylbicyclo[2.2.2]octane
SMILESCC12CCC(S(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C10H18O2S/c1-9-3-6-10(7-4-9,8-5-9)13(2,11)12/h3-8H2,1-2H3
InChIKeyTVLGUFAVQMZKKI-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane?
The IUPAC name of 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane (CID 579277) is 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane?
The canonical SMILES for 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane is CC12CCC(S(C)(=O)=O)(CC1)CC2.
What is the InChIKey of 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane?
The InChIKey is TVLGUFAVQMZKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-9-3-6-10(7-4-9,8-5-9)13(2,11)12/h3-8H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane?
1-methyl-4-methylsulfonylbicyclo[2.2.2]octane has a molecular weight of 202.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylbicyclo[2.2.2]octane is sourced from PubChem (CID 579277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).