1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine

C10H20ClNO2S — CID 102788521

IUPAC1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C10H20ClNO2S/c1-3-4-7-15(13,14)12-6-5-9(2)10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyOJQHCOKSBMTYHJ-UHFFFAOYSA-N
MW253.79 g/mol
LogP2.07
Rot. Bonds5

About 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine

1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine (PubChem CID 102788521) has the molecular formula C10H20ClNO2S and a molecular weight of 253.79 g/mol. Its IUPAC name is 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
PubChem CID102788521
Molecular FormulaC10H20ClNO2S
Molecular Weight253.79 g/mol
Exact Mass253.09
IUPAC Name1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine
SMILESCCCCS(=O)(=O)N1CCC(C)C1CCl
InChIInChI=1S/C10H20ClNO2S/c1-3-4-7-15(13,14)12-6-5-9(2)10(12)8-11/h9-10H,3-8H2,1-2H3
InChIKeyOJQHCOKSBMTYHJ-UHFFFAOYSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.79
LogP ≤ 52.07
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-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
CID 102788511
2-(chloromethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521870
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479
[1-(3-aminopropylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102778572
[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786449
2-(bromomethyl)-1-(3,3-dimethylbutylsulfonyl)-3-methylpyrrolidine
CID 103521871
[3-methyl-1-[2-(methylamino)ethylsulfonyl]pyrrolidin-2-yl]methanol
CID 102782218
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
CID 102787238
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 102788489
2-(chloromethyl)-1-(2,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine
CID 102788504
[3-methyl-1-(2-piperazin-1-ylethylsulfonyl)pyrrolidin-2-yl]methanol
CID 102782226

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The IUPAC name of 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine (CID 102788521) is 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine.
What is the SMILES notation for 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The canonical SMILES for 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine is CCCCS(=O)(=O)N1CCC(C)C1CCl.
What is the InChIKey of 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
The InChIKey is OJQHCOKSBMTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2S/c1-3-4-7-15(13,14)12-6-5-9(2)10(12)8-11/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine?
1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine has a molecular weight of 253.79 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-(chloromethyl)-3-methylpyrrolidine is sourced from PubChem (CID 102788521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).