2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene

C16H17Br3S — CID 80538848

IUPAC2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Br)c2cc(Br)c(Br)s2)c(C)c1C
InChIInChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)13-6-12(17)16(19)20-13/h6,15H,1-5H3
InChIKeyCZAGEHVXQCWMEY-UHFFFAOYSA-N
MW481.09 g/mol
LogP7.30
Rot. Bonds2

About 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene

2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (PubChem CID 80538848) has the molecular formula C16H17Br3S and a molecular weight of 481.09 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
PubChem CID80538848
Molecular FormulaC16H17Br3S
Molecular Weight481.09 g/mol
Exact Mass477.86
IUPAC Name2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Br)c2cc(Br)c(Br)s2)c(C)c1C
InChIInChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)13-6-12(17)16(19)20-13/h6,15H,1-5H3
InChIKeyCZAGEHVXQCWMEY-UHFFFAOYSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.09
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
2,3-dibromo-5-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]thiophene
CID 80534570
2,3-dibromo-5-[bromo-(2-methylnaphthalen-1-yl)methyl]thiophene
CID 81432825
2,3-dibromo-5-[bromo-(4-bromo-5-chlorothiophen-2-yl)methyl]thiophene
CID 102836981
2,3-dibromo-5-[bromo-(2-bromo-6-fluorophenyl)methyl]thiophene
CID 114560719
2,3-dibromo-5-[bromo-(2-bromo-3-methylphenyl)methyl]thiophene
CID 107983607
2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 107964619
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]-5-chlorofuran
CID 106689189
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80534660
2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538722
2,3-dibromo-5-[bromo-(2-fluorophenyl)methyl]thiophene
CID 80534470
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (CID 80538848) is 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is Cc1c(C)c(C)c(C(Br)c2cc(Br)c(Br)s2)c(C)c1C.
What is the InChIKey of 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The InChIKey is CZAGEHVXQCWMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)13-6-12(17)16(19)20-13/h6,15H,1-5H3.
What are the key properties of 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene has a molecular weight of 481.09 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is sourced from PubChem (CID 80538848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).