5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

C15H13Br3OS — CID 107294565

IUPAC5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3cc(Br)c(Br)s3)cc21
InChIInChI=1S/C15H13Br3OS/c1-15(2)7-19-11-4-3-8(5-9(11)15)13(17)12-6-10(16)14(18)20-12/h3-6,13H,7H2,1-2H3
InChIKeyPYMRIOQJCNJKMO-UHFFFAOYSA-N
MW481.05 g/mol
LogP6.43
Rot. Bonds2

About 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran

5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294565) has the molecular formula C15H13Br3OS and a molecular weight of 481.05 g/mol. Its IUPAC name is 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294565
Molecular FormulaC15H13Br3OS
Molecular Weight481.05 g/mol
Exact Mass477.82
IUPAC Name5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Br)c3cc(Br)c(Br)s3)cc21
InChIInChI=1S/C15H13Br3OS/c1-15(2)7-19-11-4-3-8(5-9(11)15)13(17)12-6-10(16)14(18)20-12/h3-6,13H,7H2,1-2H3
InChIKeyPYMRIOQJCNJKMO-UHFFFAOYSA-N
XLogP6.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.05
LogP ≤ 56.43
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-(5-bromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294466
5-(1-bromo-2-methylpropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294445
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
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
2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 80534520
(2-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293441
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 107293519
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)propan-1-amine
CID 107293478
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294565) is 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Br)c3cc(Br)c(Br)s3)cc21.
What is the InChIKey of 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is PYMRIOQJCNJKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br3OS/c1-15(2)7-19-11-4-3-8(5-9(11)15)13(17)12-6-10(16)14(18)20-12/h3-6,13H,7H2,1-2H3.
What are the key properties of 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 481.05 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).