6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C11H20ClNO2S — CID 63664527

IUPAC6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)CCl)C1
InChIInChI=1S/C11H20ClNO2S/c1-10(2)4-9-5-11(3,6-10)7-13(9)16(14,15)8-12/h9H,4-8H2,1-3H3
InChIKeySBOOXJBUKNTVOG-UHFFFAOYSA-N
MW265.81 g/mol
LogP2.41
Rot. Bonds2

About 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 63664527) has the molecular formula C11H20ClNO2S and a molecular weight of 265.81 g/mol. Its IUPAC name is 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID63664527
Molecular FormulaC11H20ClNO2S
Molecular Weight265.81 g/mol
Exact Mass265.09
IUPAC Name6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)CCl)C1
InChIInChI=1S/C11H20ClNO2S/c1-10(2)4-9-5-11(3,6-10)7-13(9)16(14,15)8-12/h9H,4-8H2,1-3H3
InChIKeySBOOXJBUKNTVOG-UHFFFAOYSA-N
XLogP2.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.81
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chlorophenyl)methylsulfonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191329
(1R,5R)-6-benzylsulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50904040
(1R,4S)-4,7,7-trimethyl-1-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 58446736
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
4-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]aniline
CID 50936527
6-(5-chloro-1-methylimidazol-4-yl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60745905
6-(2-chloro-6-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 58446724
6-(3-chloro-2-methylphenyl)sulfonyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 25191978
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
4,5-dimethyl-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]-1,3-thiazole
CID 127619911

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 63664527) is 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)CC2CC(C)(CN2S(=O)(=O)CCl)C1.
What is the InChIKey of 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is SBOOXJBUKNTVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2S/c1-10(2)4-9-5-11(3,6-10)7-13(9)16(14,15)8-12/h9H,4-8H2,1-3H3.
What are the key properties of 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 265.81 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethylsulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63664527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).