3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene

C12H8Br4S — CID 107981023

IUPAC3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2cc(Br)cc(Br)c2)cc1Br
InChIInChI=1S/C12H8Br4S/c1-6-10(15)5-11(17-6)12(16)7-2-8(13)4-9(14)3-7/h2-5,12H,1H3
InChIKeyPKCYKKGNPIQGQD-UHFFFAOYSA-N
MW503.88 g/mol
LogP6.83
Rot. Bonds2

About 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene (PubChem CID 107981023) has the molecular formula C12H8Br4S and a molecular weight of 503.88 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
PubChem CID107981023
Molecular FormulaC12H8Br4S
Molecular Weight503.88 g/mol
Exact Mass499.71
IUPAC Name3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2cc(Br)cc(Br)c2)cc1Br
InChIInChI=1S/C12H8Br4S/c1-6-10(15)5-11(17-6)12(16)7-2-8(13)4-9(14)3-7/h2-5,12H,1H3
InChIKeyPKCYKKGNPIQGQD-UHFFFAOYSA-N
XLogP6.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 56.83
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

3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
CID 102835931
3-bromo-5-[bromo-(4-bromo-3-methylphenyl)methyl]-2-methylthiophene
CID 102835790
3-bromo-5-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107965052
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
3-bromo-5-(1-bromo-2,2-difluoroethyl)-2-methylthiophene
CID 103514682
3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
3-bromo-5-[bromo-(3-methylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835807
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
3-bromo-5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene (CID 107981023) is 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene is Cc1sc(C(Br)c2cc(Br)cc(Br)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene?
The InChIKey is PKCYKKGNPIQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br4S/c1-6-10(15)5-11(17-6)12(16)7-2-8(13)4-9(14)3-7/h2-5,12H,1H3.
What are the key properties of 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene has a molecular weight of 503.88 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(3,5-dibromophenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 107981023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).