3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine

C9H18BrNS — CID 114800384

IUPAC3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(CCBr)C1
InChIInChI=1S/C9H18BrNS/c1-12-7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3
InChIKeyVPKHOEKUQCMKLP-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.46
Rot. Bonds5

About 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine

3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine (PubChem CID 114800384) has the molecular formula C9H18BrNS and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine
PubChem CID114800384
Molecular FormulaC9H18BrNS
Molecular Weight252.22 g/mol
Exact Mass251.03
IUPAC Name3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(CCBr)C1
InChIInChI=1S/C9H18BrNS/c1-12-7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3
InChIKeyVPKHOEKUQCMKLP-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.46
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 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine (CID 114800384) is 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine is CSCCN1CCC(CCBr)C1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine?
The InChIKey is VPKHOEKUQCMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNS/c1-12-7-6-11-5-3-9(8-11)2-4-10/h9H,2-8H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine?
3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine has a molecular weight of 252.22 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 114800384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).