3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine

C7H14ClNO2S — CID 131048109

IUPAC3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine
SMILESCC1C(CCl)CCN1S(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-6-7(5-8)3-4-9(6)12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyJOMSRRQJJIKRJC-UHFFFAOYSA-N
MW211.71 g/mol
LogP0.90
Rot. Bonds2

About 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine

3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine (PubChem CID 131048109) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine
PubChem CID131048109
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine
SMILESCC1C(CCl)CCN1S(C)(=O)=O
InChIInChI=1S/C7H14ClNO2S/c1-6-7(5-8)3-4-9(6)12(2,10)11/h6-7H,3-5H2,1-2H3
InChIKeyJOMSRRQJJIKRJC-UHFFFAOYSA-N
XLogP0.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 50.90
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

3-(bromomethyl)-1-tert-butylsulfonyl-2-methylpyrrolidine
CID 131140524
3-(chloromethyl)-1-cyclopentyl-2-methylpyrrolidine
CID 130920880
2-ethyl-1-methylsulfonylazetidine
CID 130668579
2-(chloromethyl)-1-cyclopropylsulfonyl-3-methylpyrrolidine
CID 102788585
1-methylsulfonylpiperidine-2-carbaldehyde
CID 63845011
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479
[3-(chloromethyl)-2-methylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 130834478
(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 124790308
1-(chloromethylsulfonyl)-2,3-dimethylpiperidine
CID 63666234
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756
trans-(1R,2S)-1-(chloromethyl)-2-methylcyclobutane
CID 55302290
3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
CID 102172426

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine?
The IUPAC name of 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine (CID 131048109) is 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine?
The canonical SMILES for 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine is CC1C(CCl)CCN1S(C)(=O)=O.
What is the InChIKey of 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine?
The InChIKey is JOMSRRQJJIKRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO2S/c1-6-7(5-8)3-4-9(6)12(2,10)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine?
3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine has a molecular weight of 211.71 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine is sourced from PubChem (CID 131048109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).