2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine

C12H24ClNO2S — CID 103521870

IUPAC2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)C1CCl
InChIInChI=1S/C12H24ClNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyJTQAMKKXNKKAFL-UHFFFAOYSA-N
MW281.85 g/mol
LogP2.70
Rot. Bonds4

About 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine

2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine (PubChem CID 103521870) has the molecular formula C12H24ClNO2S and a molecular weight of 281.85 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
PubChem CID103521870
Molecular FormulaC12H24ClNO2S
Molecular Weight281.85 g/mol
Exact Mass281.12
IUPAC Name2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
SMILESCC1CCN(S(=O)(=O)CCC(C)(C)C)C1CCl
InChIInChI=1S/C12H24ClNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyJTQAMKKXNKKAFL-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.85
LogP ≤ 52.70
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

2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521871
2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
CID 102788511
1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
CID 102788521
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
CID 103521877
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
1-(3,3-dimethylbutylsulfonyl)-2-isocyanatopyrrolidine
CID 103521281
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
[3-methyl-1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-2-yl]methanol
CID 102782226
[1-(3-aminopropylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102778572
[3-methyl-1-[2-(methylamino)ethylsulfonyl]pyrrolidin-2-yl]methanol
CID 102782218

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine (CID 103521870) is 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine is CC1CCN(S(=O)(=O)CCC(C)(C)C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
The InChIKey is JTQAMKKXNKKAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO2S/c1-10-5-7-14(11(10)9-13)17(15,16)8-6-12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine?
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine has a molecular weight of 281.85 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine is sourced from PubChem (CID 103521870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).