3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene

C12H9Br3S — CID 65278245

IUPAC3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2cccc(Br)c2)s1
InChIInChI=1S/C12H9Br3S/c1-7-5-10(14)12(16-7)11(15)8-3-2-4-9(13)6-8/h2-6,11H,1H3
InChIKeyPKZVEESBLJCVGO-UHFFFAOYSA-N
MW424.98 g/mol
LogP6.07
Rot. Bonds2

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

3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene (PubChem CID 65278245) has the molecular formula C12H9Br3S and a molecular weight of 424.98 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene
PubChem CID65278245
Molecular FormulaC12H9Br3S
Molecular Weight424.98 g/mol
Exact Mass421.80
IUPAC Name3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2cccc(Br)c2)s1
InChIInChI=1S/C12H9Br3S/c1-7-5-10(14)12(16-7)11(15)8-3-2-4-9(13)6-8/h2-6,11H,1H3
InChIKeyPKZVEESBLJCVGO-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.98
LogP ≤ 56.07
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-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694
3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983579
5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278298
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]furan
CID 65283596
3-bromo-2-[bromo-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65278669
(3-bromo-5-methylthiophen-2-yl)-(3-methylphenyl)methanol
CID 65278704
(3-bromo-5-methylthiophen-2-yl)-(3-chlorophenyl)methanol
CID 65278280
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
CID 65278876
1,4-dibromo-2-[bromo-(3-bromophenyl)methyl]-5-methylbenzene
CID 81470930
3-bromo-5-[bromo-(3-bromophenyl)methyl]-2-chlorothiophene
CID 102836839
(3-bromo-5-methylthiophen-2-yl)-(3-methylsulfonylphenyl)methanol
CID 65278954
3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene
CID 65278191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene (CID 65278245) is 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Br)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene?
The InChIKey is PKZVEESBLJCVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br3S/c1-7-5-10(14)12(16-7)11(15)8-3-2-4-9(13)6-8/h2-6,11H,1H3.
What are the key properties of 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene?
3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene has a molecular weight of 424.98 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 65278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).