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

C15H14Br2OS — CID 107294466

IUPAC5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3ccc(Br)s3)cc21
InChIInChI=1S/C15H14Br2OS/c1-15(2)8-18-11-4-3-9(7-10(11)15)14(17)12-5-6-13(16)19-12/h3-7,14H,8H2,1-2H3
InChIKeyPUFORJBRUOQTNJ-UHFFFAOYSA-N
MW402.15 g/mol
LogP5.66
Rot. Bonds2

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

5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294466) has the molecular formula C15H14Br2OS and a molecular weight of 402.15 g/mol. Its IUPAC name is 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294466
Molecular FormulaC15H14Br2OS
Molecular Weight402.15 g/mol
Exact Mass399.91
IUPAC Name5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3ccc(Br)s3)cc21
InChIInChI=1S/C15H14Br2OS/c1-15(2)8-18-11-4-3-9(7-10(11)15)14(17)12-5-6-13(16)19-12/h3-7,14H,8H2,1-2H3
InChIKeyPUFORJBRUOQTNJ-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.15
LogP ≤ 55.66
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

5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294565
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
5-[bromo-(3,5-difluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294572
5-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294499
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 107293519
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
(2-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293441
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246
(5-chlorofuran-2-yl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293504
2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
CID 107294474
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4-iodophenyl)methanol
CID 107294086

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294466) is 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Br)c3ccc(Br)s3)cc21.
What is the InChIKey of 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is PUFORJBRUOQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2OS/c1-15(2)8-18-11-4-3-9(7-10(11)15)14(17)12-5-6-13(16)19-12/h3-7,14H,8H2,1-2H3.
What are the key properties of 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 402.15 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).