2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran

C13H8BrClOS — CID 55199862

IUPAC2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran
SMILESClC(c1ccc(Br)o1)c1csc2ccccc12
InChIInChI=1S/C13H8BrClOS/c14-12-6-5-10(16-12)13(15)9-7-17-11-4-2-1-3-8(9)11/h1-7,13H
InChIKeyZUUFGYUWXAJLDU-UHFFFAOYSA-N
MW327.63 g/mol
LogP5.59
Rot. Bonds2

About 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran

2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran (PubChem CID 55199862) has the molecular formula C13H8BrClOS and a molecular weight of 327.63 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran
PubChem CID55199862
Molecular FormulaC13H8BrClOS
Molecular Weight327.63 g/mol
Exact Mass325.92
IUPAC Name2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran
SMILESClC(c1ccc(Br)o1)c1csc2ccccc12
InChIInChI=1S/C13H8BrClOS/c14-12-6-5-10(16-12)13(15)9-7-17-11-4-2-1-3-8(9)11/h1-7,13H
InChIKeyZUUFGYUWXAJLDU-UHFFFAOYSA-N
XLogP5.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.63
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran?
The IUPAC name of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran (CID 55199862) is 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran?
The canonical SMILES for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran is ClC(c1ccc(Br)o1)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran?
The InChIKey is ZUUFGYUWXAJLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClOS/c14-12-6-5-10(16-12)13(15)9-7-17-11-4-2-1-3-8(9)11/h1-7,13H.
What are the key properties of 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran?
2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran has a molecular weight of 327.63 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(chloro)methyl]-5-bromofuran is sourced from PubChem (CID 55199862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).