3-[1-benzothiophen-3-yl(chloro)methyl]furan

C13H9ClOS — CID 61084601

IUPAC3-[1-benzothiophen-3-yl(chloro)methyl]furan
SMILESClC(c1ccoc1)c1csc2ccccc12
InChIInChI=1S/C13H9ClOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-8,13H
InChIKeyAFKCJJUQIKBREY-UHFFFAOYSA-N
MW248.73 g/mol
LogP4.82
Rot. Bonds2

About 3-[1-benzothiophen-3-yl(chloro)methyl]furan

3-[1-benzothiophen-3-yl(chloro)methyl]furan (PubChem CID 61084601) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(chloro)methyl]furan.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(chloro)methyl]furan
PubChem CID61084601
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name3-[1-benzothiophen-3-yl(chloro)methyl]furan
SMILESClC(c1ccoc1)c1csc2ccccc12
InChIInChI=1S/C13H9ClOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-8,13H
InChIKeyAFKCJJUQIKBREY-UHFFFAOYSA-N
XLogP4.82
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-benzothiophen-3-yl(chloro)methyl]furan 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-[1-benzothiophen-3-yl(chloro)methyl]furan?
The IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]furan (CID 61084601) is 3-[1-benzothiophen-3-yl(chloro)methyl]furan.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(chloro)methyl]furan?
The canonical SMILES for 3-[1-benzothiophen-3-yl(chloro)methyl]furan is ClC(c1ccoc1)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(chloro)methyl]furan?
The InChIKey is AFKCJJUQIKBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-8,13H.
What are the key properties of 3-[1-benzothiophen-3-yl(chloro)methyl]furan?
3-[1-benzothiophen-3-yl(chloro)methyl]furan has a molecular weight of 248.73 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(chloro)methyl]furan is sourced from PubChem (CID 61084601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).