3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one

C6H9Cl2NO3S — CID 102172426

IUPAC3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
SMILESCS(=O)(=O)N1CC(CCl)C(Cl)C1=O
InChIInChI=1S/C6H9Cl2NO3S/c1-13(11,12)9-3-4(2-7)5(8)6(9)10/h4-5H,2-3H2,1H3
InChIKeyOFZIMHDYLBKFBJ-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.25
Rot. Bonds2

About 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one

3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one (PubChem CID 102172426) has the molecular formula C6H9Cl2NO3S and a molecular weight of 246.11 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
PubChem CID102172426
Molecular FormulaC6H9Cl2NO3S
Molecular Weight246.11 g/mol
Exact Mass244.97
IUPAC Name3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one
SMILESCS(=O)(=O)N1CC(CCl)C(Cl)C1=O
InChIInChI=1S/C6H9Cl2NO3S/c1-13(11,12)9-3-4(2-7)5(8)6(9)10/h4-5H,2-3H2,1H3
InChIKeyOFZIMHDYLBKFBJ-UHFFFAOYSA-N
XLogP0.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
3-(chloromethyl)-2-methyl-1-methylsulfonylpyrrolidine
CID 131048109
1-methylsulfonyl-4-(trichloromethyl)azetidin-2-one
CID 15062268
(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 71022185
1-methylsulfonylpyrrolidin-2-one;sulfuric acid
CID 175575257
3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride
CID 21072579
3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl chloride
CID 3016299
4-methylsulfonyl-4-azatricyclo[5.2.2.02,6]undecane
CID 154841529
1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one
CID 107652414
(1R,5R)-3-methylsulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 125489294

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one?
The IUPAC name of 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one (CID 102172426) is 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one?
The canonical SMILES for 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one is CS(=O)(=O)N1CC(CCl)C(Cl)C1=O.
What is the InChIKey of 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one?
The InChIKey is OFZIMHDYLBKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2NO3S/c1-13(11,12)9-3-4(2-7)5(8)6(9)10/h4-5H,2-3H2,1H3.
What are the key properties of 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one?
3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one has a molecular weight of 246.11 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-1-methylsulfonylpyrrolidin-2-one is sourced from PubChem (CID 102172426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).