2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine

C9H18ClNO2S — CID 102788463

IUPAC2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)C(C)C)C1CCl
InChIInChI=1S/C9H18ClNO2S/c1-7(2)14(12,13)11-5-4-8(3)9(11)6-10/h7-9H,4-6H2,1-3H3
InChIKeyFMEQZOIDANPHHG-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.67
Rot. Bonds3

About 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine

2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine (PubChem CID 102788463) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine
PubChem CID102788463
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine
SMILESCC1CCN(S(=O)(=O)C(C)C)C1CCl
InChIInChI=1S/C9H18ClNO2S/c1-7(2)14(12,13)11-5-4-8(3)9(11)6-10/h7-9H,4-6H2,1-3H3
InChIKeyFMEQZOIDANPHHG-UHFFFAOYSA-N
XLogP1.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine (CID 102788463) is 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine is CC1CCN(S(=O)(=O)C(C)C)C1CCl.
What is the InChIKey of 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine?
The InChIKey is FMEQZOIDANPHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-7(2)14(12,13)11-5-4-8(3)9(11)6-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine?
2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine has a molecular weight of 239.77 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-methyl-1-propan-2-ylsulfonylpyrrolidine is sourced from PubChem (CID 102788463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).