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

C16H17Br3S — CID 107964619

IUPAC2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Br)c2cc(Br)sc2Br)c(C)c1C
InChIInChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)12-6-13(17)20-16(12)19/h6,15H,1-5H3
InChIKeyJIQCPVBEFNCEIT-UHFFFAOYSA-N
MW481.09 g/mol
LogP7.30
Rot. Bonds2

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

2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (PubChem CID 107964619) has the molecular formula C16H17Br3S and a molecular weight of 481.09 g/mol. Its IUPAC name is 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
PubChem CID107964619
Molecular FormulaC16H17Br3S
Molecular Weight481.09 g/mol
Exact Mass477.86
IUPAC Name2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
SMILESCc1c(C)c(C)c(C(Br)c2cc(Br)sc2Br)c(C)c1C
InChIInChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)12-6-13(17)20-16(12)19/h6,15H,1-5H3
InChIKeyJIQCPVBEFNCEIT-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

2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686
2,5-dibromo-3-[bromo-(3-bromo-4-methylphenyl)methyl]thiophene
CID 81475828
2,5-dibromo-3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 107964738
2,3-dibromo-5-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538848
2,5-dibromo-3-[bromo-(4-methylsulfonylphenyl)methyl]thiophene
CID 61098377
2,5-dibromo-3-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964666
2,5-dibromo-3-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 114021645
2,5-dibromo-3-[bromo-(4-bromo-2-fluorophenyl)methyl]thiophene
CID 63442594
(5-bromo-2-methylthiophen-3-yl)-(2,5-dibromothiophen-3-yl)methanamine
CID 107961099
2,5-dibromo-3-[bromo-(4-ethoxyphenyl)methyl]thiophene
CID 63442944
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964768
3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
CID 79808949

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene (CID 107964619) is 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is Cc1c(C)c(C)c(C(Br)c2cc(Br)sc2Br)c(C)c1C.
What is the InChIKey of 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
The InChIKey is JIQCPVBEFNCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br3S/c1-7-8(2)10(4)14(11(5)9(7)3)15(18)12-6-13(17)20-16(12)19/h6,15H,1-5H3.
What are the key properties of 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene?
2,5-dibromo-3-[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 2,5-dibromo-3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene is sourced from PubChem (CID 107964619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).