1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine

C14H19BrN2S — CID 137395848

IUPAC1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine
SMILESBrc1ccccc1SN1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19BrN2S/c15-13-5-1-2-6-14(13)18-17-10-7-12(11-17)16-8-3-4-9-16/h1-2,5-6,12H,3-4,7-11H2
InChIKeyUGABJKZTCVUBSE-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.63
Rot. Bonds3

About 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine

1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 137395848) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine
PubChem CID137395848
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine
SMILESBrc1ccccc1SN1CCC(N2CCCC2)C1
InChIInChI=1S/C14H19BrN2S/c15-13-5-1-2-6-14(13)18-17-10-7-12(11-17)16-8-3-4-9-16/h1-2,5-6,12H,3-4,7-11H2
InChIKeyUGABJKZTCVUBSE-UHFFFAOYSA-N
XLogP3.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine (CID 137395848) is 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine is Brc1ccccc1SN1CCC(N2CCCC2)C1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is UGABJKZTCVUBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c15-13-5-1-2-6-14(13)18-17-10-7-12(11-17)16-8-3-4-9-16/h1-2,5-6,12H,3-4,7-11H2.
What are the key properties of 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine?
1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 327.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 137395848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).