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

C15H14BrClOS — CID 80642395

IUPAC5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)c3sccc3Cl)ccc2O1
InChIInChI=1S/C15H14BrClOS/c1-15(2)8-10-7-9(3-4-12(10)18-15)13(16)14-11(17)5-6-19-14/h3-7,13H,8H2,1-2H3
InChIKeyRKVZEBKZBFKNLN-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.60
Rot. Bonds2

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

5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 80642395) has the molecular formula C15H14BrClOS and a molecular weight of 357.70 g/mol. Its IUPAC name is 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID80642395
Molecular FormulaC15H14BrClOS
Molecular Weight357.70 g/mol
Exact Mass355.96
IUPAC Name5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Br)c3sccc3Cl)ccc2O1
InChIInChI=1S/C15H14BrClOS/c1-15(2)8-10-7-9(3-4-12(10)18-15)13(16)14-11(17)5-6-19-14/h3-7,13H,8H2,1-2H3
InChIKeyRKVZEBKZBFKNLN-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.60
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 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 80642395) is 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Br)c3sccc3Cl)ccc2O1.
What is the InChIKey of 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is RKVZEBKZBFKNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClOS/c1-15(2)8-10-7-9(3-4-12(10)18-15)13(16)14-11(17)5-6-19-14/h3-7,13H,8H2,1-2H3.
What are the key properties of 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 357.70 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 80642395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).