1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine

C9H18ClNO2S — CID 60974114

IUPAC1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine
SMILESCCC1CCCN1S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO2S/c1-2-9-5-3-7-11(9)14(12,13)8-4-6-10/h9H,2-8H2,1H3
InChIKeyKDXKMJWLRBORGW-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.82
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine

1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine (PubChem CID 60974114) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine
PubChem CID60974114
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine
SMILESCCC1CCCN1S(=O)(=O)CCCCl
InChIInChI=1S/C9H18ClNO2S/c1-2-9-5-3-7-11(9)14(12,13)8-4-6-10/h9H,2-8H2,1H3
InChIKeyKDXKMJWLRBORGW-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.82
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 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine (CID 60974114) is 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine is CCC1CCCN1S(=O)(=O)CCCCl.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine?
The InChIKey is KDXKMJWLRBORGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-2-9-5-3-7-11(9)14(12,13)8-4-6-10/h9H,2-8H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine?
1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine has a molecular weight of 239.77 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-2-ethylpyrrolidine is sourced from PubChem (CID 60974114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).