3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene

C12H17BrS — CID 116540728

IUPAC3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene
SMILESCC1(CCc2ccsc2)CCC(Br)C1
InChIInChI=1S/C12H17BrS/c1-12(6-3-11(13)8-12)5-2-10-4-7-14-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3
InChIKeyOTEZAMOLSPGNKG-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.63
Rot. Bonds3

About 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene

3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene (PubChem CID 116540728) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene.

Molecular Properties

Compound Name3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene
PubChem CID116540728
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene
SMILESCC1(CCc2ccsc2)CCC(Br)C1
InChIInChI=1S/C12H17BrS/c1-12(6-3-11(13)8-12)5-2-10-4-7-14-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3
InChIKeyOTEZAMOLSPGNKG-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene 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 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene?
The IUPAC name of 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene (CID 116540728) is 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene.
What is the SMILES notation for 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene?
The canonical SMILES for 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene is CC1(CCc2ccsc2)CCC(Br)C1.
What is the InChIKey of 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene?
The InChIKey is OTEZAMOLSPGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-12(6-3-11(13)8-12)5-2-10-4-7-14-9-10/h4,7,9,11H,2-3,5-6,8H2,1H3.
What are the key properties of 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene?
3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene has a molecular weight of 273.24 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-1-methylcyclopentyl)ethyl]thiophene is sourced from PubChem (CID 116540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).