2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine

C14H18BrNS — CID 80668670

IUPAC2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
SMILESBrCC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C14H18BrNS/c15-8-12-4-3-7-16(12)9-11-10-17-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2
InChIKeyJVBXPZLTKYEQRA-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.74
Rot. Bonds3

About 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine

2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine (PubChem CID 80668670) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
PubChem CID80668670
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
SMILESBrCC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C14H18BrNS/c15-8-12-4-3-7-16(12)9-11-10-17-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2
InChIKeyJVBXPZLTKYEQRA-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine (CID 80668670) is 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine is BrCC1CCCN1CC1CSc2ccccc21.
What is the InChIKey of 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine?
The InChIKey is JVBXPZLTKYEQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c15-8-12-4-3-7-16(12)9-11-10-17-14-6-2-1-5-13(11)14/h1-2,5-6,11-12H,3-4,7-10H2.
What are the key properties of 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine?
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine has a molecular weight of 312.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine is sourced from PubChem (CID 80668670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).