2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C13H10BrClOS — CID 63441694

IUPAC2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccc(C(Br)C2Cc3ccccc3O2)s1
InChIInChI=1S/C13H10BrClOS/c14-13(11-5-6-12(15)17-11)10-7-8-3-1-2-4-9(8)16-10/h1-6,10,13H,7H2
InChIKeyCSAYYQRYKJCVSO-UHFFFAOYSA-N
MW329.65 g/mol
LogP4.84
Rot. Bonds2

About 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 63441694) has the molecular formula C13H10BrClOS and a molecular weight of 329.65 g/mol. Its IUPAC name is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID63441694
Molecular FormulaC13H10BrClOS
Molecular Weight329.65 g/mol
Exact Mass327.93
IUPAC Name2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1ccc(C(Br)C2Cc3ccccc3O2)s1
InChIInChI=1S/C13H10BrClOS/c14-13(11-5-6-12(15)17-11)10-7-8-3-1-2-4-9(8)16-10/h1-6,10,13H,7H2
InChIKeyCSAYYQRYKJCVSO-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.65
LogP ≤ 54.84
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

2-[bromo(phenyl)methyl]-2,3-dihydro-1-benzofuran
CID 61084687
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278611
(5-chlorothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 61087978
2-[bromo-(5-chlorothiophen-2-yl)methyl]oxolane
CID 61096141
2-[bromo-(5-chlorothiophen-2-yl)methyl]-1,4-dioxane
CID 62805836
2-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 79991267
2,3-dihydro-1-benzofuran-2-yl-(5-ethylthiophen-2-yl)methanol
CID 61101558
2-[bromo-(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63437355
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 79730864
(3-chlorothiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 80529802
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63442838
N-[(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1-benzofuran-2-yl)methyl]ethanamine
CID 102764052

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 63441694) is 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Clc1ccc(C(Br)C2Cc3ccccc3O2)s1.
What is the InChIKey of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is CSAYYQRYKJCVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClOS/c14-13(11-5-6-12(15)17-11)10-7-8-3-1-2-4-9(8)16-10/h1-6,10,13H,7H2.
What are the key properties of 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 329.65 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63441694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).