2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine

C9H18BrNS — CID 102785582

IUPAC2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(C)C1CBr
InChIInChI=1S/C9H18BrNS/c1-8-3-4-11(5-6-12-2)9(8)7-10/h8-9H,3-7H2,1-2H3
InChIKeyUXSCJFGAEQZSKT-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.45
Rot. Bonds4

About 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine

2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine (PubChem CID 102785582) has the molecular formula C9H18BrNS and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
PubChem CID102785582
Molecular FormulaC9H18BrNS
Molecular Weight252.22 g/mol
Exact Mass251.03
IUPAC Name2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(C)C1CBr
InChIInChI=1S/C9H18BrNS/c1-8-3-4-11(5-6-12-2)9(8)7-10/h8-9H,3-7H2,1-2H3
InChIKeyUXSCJFGAEQZSKT-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
CID 102785366
1,3-Dimethyl-2-(methylsulfanylmethyl)pyrrolidine
CID 89385795
3-Ethyl-4-methylsulfanyl-1-propan-2-ylpyrrolidine
CID 139365134
N-(5-bromopentyl)-N-methylthiolan-3-amine
CID 64202775
N-[2-(bromomethyl)-2-ethylbutyl]-N-methylthiolan-3-amine
CID 64998867
N-[2-(bromomethyl)butyl]-N-methylthiolan-3-amine
CID 65000545
N-[2-(bromomethyl)pentyl]-N-methylthiolan-3-amine
CID 65011356
N-[2-(bromomethyl)-3-methylbutyl]-N-methylthiolan-3-amine
CID 65012191
N-(5-bromo-3-methylpentyl)-N-methylthiolan-3-amine
CID 65654719
2-(Bromomethyl)-3-methyl-1-(2-methylsulfonylethyl)pyrrolidine
CID 102785397
2-(Bromomethyl)-1-(2-ethylsulfanylethyl)-3-methylpyrrolidine
CID 102785536
2-(Bromomethyl)-1-(3-ethylsulfanylpropyl)-3-methylpyrrolidine
CID 102785581

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine (CID 102785582) is 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine is CSCCN1CCC(C)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The InChIKey is UXSCJFGAEQZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNS/c1-8-3-4-11(5-6-12-2)9(8)7-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine has a molecular weight of 252.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 102785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).