3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C13H10BrClOS — CID 80530451

IUPAC3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccsc1C(Br)C1COc2ccccc21
InChIInChI=1S/C13H10BrClOS/c14-12(13-10(15)5-6-17-13)9-7-16-11-4-2-1-3-8(9)11/h1-6,9,12H,7H2
InChIKeyNOYXSUPQIKNXQO-UHFFFAOYSA-N
MW329.65 g/mol
LogP5.01
Rot. Bonds2

About 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 80530451) has the molecular formula C13H10BrClOS and a molecular weight of 329.65 g/mol. Its IUPAC name is 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID80530451
Molecular FormulaC13H10BrClOS
Molecular Weight329.65 g/mol
Exact Mass327.93
IUPAC Name3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccsc1C(Br)C1COc2ccccc21
InChIInChI=1S/C13H10BrClOS/c14-12(13-10(15)5-6-17-13)9-7-16-11-4-2-1-3-8(9)11/h1-6,9,12H,7H2
InChIKeyNOYXSUPQIKNXQO-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.65
LogP ≤ 55.01
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

4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725
N-[(3-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-4-yl)methyl]ethanamine
CID 80529022
1-(3-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831946
4-[bromo-(3,4-dichlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63710823
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115484743
2-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3-chlorothiophene
CID 80530641
(3-chlorothiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 80529802
4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63711003
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
4-[bromo-(5-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 63708837

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 80530451) is 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Clc1ccsc1C(Br)C1COc2ccccc21.
What is the InChIKey of 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is NOYXSUPQIKNXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClOS/c14-12(13-10(15)5-6-17-13)9-7-16-11-4-2-1-3-8(9)11/h1-6,9,12H,7H2.
What are the key properties of 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 329.65 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 80530451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).