3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine

C8H16BrNO4S2 — CID 80674505

IUPAC3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(CBr)C1
InChIInChI=1S/C8H16BrNO4S2/c1-15(11,12)4-5-16(13,14)10-3-2-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyOBALIQCKHHVMFB-UHFFFAOYSA-N
MW334.26 g/mol
LogP0.08
Rot. Bonds5

About 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine

3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine (PubChem CID 80674505) has the molecular formula C8H16BrNO4S2 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine
PubChem CID80674505
Molecular FormulaC8H16BrNO4S2
Molecular Weight334.26 g/mol
Exact Mass332.97
IUPAC Name3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCC(CBr)C1
InChIInChI=1S/C8H16BrNO4S2/c1-15(11,12)4-5-16(13,14)10-3-2-8(6-9)7-10/h8H,2-7H2,1H3
InChIKeyOBALIQCKHHVMFB-UHFFFAOYSA-N
XLogP0.08
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
CID 79033119
3-(bromomethyl)-N-methyl-N-propan-2-ylpyrrolidine-1-sulfonamide
CID 80674172
1-[3-(bromomethyl)pyrrolidin-1-yl]sulfonyl-3-methylpiperidine
CID 80673941
3-(2,2-dimethylpropyl)-1-propylsulfonylpyrrolidine
CID 164775491
1-(2-methylsulfonylethylsulfonyl)azepane
CID 64592112
2-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylethanamine
CID 64569912
4-(methylsulfonylmethyl)-1-propylsulfonylpiperidine
CID 110736097
4-(2-methylsulfonylethylsulfonyl)piperazine-1-sulfonamide
CID 63242667
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
1-(2-methylsulfonylethylsulfonyl)-N-propylpiperidin-4-amine
CID 55173688
N-methyl-1-(1-propylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 119977837
3-ethyl-1-(2-methylsulfonylethylsulfonyl)piperidin-4-one
CID 114508541

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine (CID 80674505) is 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine is CS(=O)(=O)CCS(=O)(=O)N1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine?
The InChIKey is OBALIQCKHHVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO4S2/c1-15(11,12)4-5-16(13,14)10-3-2-8(6-9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine?
3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine has a molecular weight of 334.26 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2-methylsulfonylethylsulfonyl)pyrrolidine is sourced from PubChem (CID 80674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).