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

C13H8BrClOS — CID 106855502

IUPAC3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
SMILESClC(c1ccoc1Br)c1csc2ccccc12
InChIInChI=1S/C13H8BrClOS/c14-13-9(5-6-16-13)12(15)10-7-17-11-4-2-1-3-8(10)11/h1-7,12H
InChIKeyVAIVVCIVBOVCBJ-UHFFFAOYSA-N
MW327.63 g/mol
LogP5.59
Rot. Bonds2

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

3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran (PubChem CID 106855502) has the molecular formula C13H8BrClOS and a molecular weight of 327.63 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
PubChem CID106855502
Molecular FormulaC13H8BrClOS
Molecular Weight327.63 g/mol
Exact Mass325.92
IUPAC Name3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
SMILESClC(c1ccoc1Br)c1csc2ccccc12
InChIInChI=1S/C13H8BrClOS/c14-13-9(5-6-16-13)12(15)10-7-17-11-4-2-1-3-8(10)11/h1-7,12H
InChIKeyVAIVVCIVBOVCBJ-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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Related Compounds

3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
CID 63429257
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
CID 107099073
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
3-[1-benzothiophen-3-yl(chloro)methyl]-2,4,5-trimethylfuran
CID 65152089
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
CID 103396201
2-bromo-3-[(3-bromothiophen-2-yl)-chloromethyl]furan
CID 106855685
2-[1-benzothiophen-3-yl(chloro)methyl]-5-ethylfuran
CID 79083766

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran?
The IUPAC name of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran (CID 106855502) is 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran?
The canonical SMILES for 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran is ClC(c1ccoc1Br)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran?
The InChIKey is VAIVVCIVBOVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClOS/c14-13-9(5-6-16-13)12(15)10-7-17-11-4-2-1-3-8(10)11/h1-7,12H.
What are the key properties of 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran?
3-[1-benzothiophen-3-yl(chloro)methyl]-2-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 3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran is sourced from PubChem (CID 106855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).