2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine

C13H18BrNS — CID 62478365

IUPAC2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine
SMILESBrc1ccc(SCCCC2CCCN2)cc1
InChIInChI=1S/C13H18BrNS/c14-11-5-7-13(8-6-11)16-10-2-4-12-3-1-9-15-12/h5-8,12,15H,1-4,9-10H2
InChIKeyAJKMKLGQJJOKDR-UHFFFAOYSA-N
MW300.26 g/mol
LogP4.07
Rot. Bonds5

About 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine

2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine (PubChem CID 62478365) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine
PubChem CID62478365
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine
SMILESBrc1ccc(SCCCC2CCCN2)cc1
InChIInChI=1S/C13H18BrNS/c14-11-5-7-13(8-6-11)16-10-2-4-12-3-1-9-15-12/h5-8,12,15H,1-4,9-10H2
InChIKeyAJKMKLGQJJOKDR-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)ethyl]pyrrolidine
CID 82088395
1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole
CID 62480496
2-[2-(4-fluorophenyl)sulfanylethyl]piperidine;hydrochloride
CID 72716584
4,6-dimethyl-2-(3-pyrrolidin-2-ylpropylsulfanyl)pyrimidine
CID 62480857
2-(3-pyrrolidin-2-ylpropylsulfanyl)pyridine
CID 62480493
2-(2-phenylsulfanylethyl)azepane
CID 79223210
2-(3-methylsulfanylpropyl)pyrrolidine
CID 62479260
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
2-[(4-bromophenyl)methylsulfanylmethyl]pyrrolidine
CID 115071015
N-[(4-bromophenyl)methyl]-N-methyl-3-piperidin-2-ylpropan-1-amine
CID 55047549
4-bromo-2-(2-piperidin-2-ylethylsulfanyl)aniline
CID 79533405

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine?
The IUPAC name of 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine (CID 62478365) is 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine is Brc1ccc(SCCCC2CCCN2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine?
The InChIKey is AJKMKLGQJJOKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-11-5-7-13(8-6-11)16-10-2-4-12-3-1-9-15-12/h5-8,12,15H,1-4,9-10H2.
What are the key properties of 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine?
2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine has a molecular weight of 300.26 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfanylpropyl]pyrrolidine is sourced from PubChem (CID 62478365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).