2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol

C12H22O3S — CID 69476426

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol
SMILESCC1(C)C2CCC(CC(O)S(C)(=O)=O)C1C2
InChIInChI=1S/C12H22O3S/c1-12(2)9-5-4-8(10(12)7-9)6-11(13)16(3,14)15/h8-11,13H,4-7H2,1-3H3
InChIKeySIUBLLCTAWTCMD-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.81
Rot. Bonds3

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol

2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol (PubChem CID 69476426) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol
PubChem CID69476426
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol
SMILESCC1(C)C2CCC(CC(O)S(C)(=O)=O)C1C2
InChIInChI=1S/C12H22O3S/c1-12(2)9-5-4-8(10(12)7-9)6-11(13)16(3,14)15/h8-11,13H,4-7H2,1-3H3
InChIKeySIUBLLCTAWTCMD-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol (CID 69476426) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol is CC1(C)C2CCC(CC(O)S(C)(=O)=O)C1C2.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol?
The InChIKey is SIUBLLCTAWTCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-12(2)9-5-4-8(10(12)7-9)6-11(13)16(3,14)15/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol?
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol has a molecular weight of 246.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-1-methylsulfonylethanol is sourced from PubChem (CID 69476426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).