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

C13H11Br3S — CID 107983579

IUPAC3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2cccc(C)c2Br)s1
InChIInChI=1S/C13H11Br3S/c1-7-4-3-5-9(11(7)15)12(16)13-10(14)6-8(2)17-13/h3-6,12H,1-2H3
InChIKeyUNVBJYVLQZZJNK-UHFFFAOYSA-N
MW439.01 g/mol
LogP6.37
Rot. Bonds2

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

3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene (PubChem CID 107983579) has the molecular formula C13H11Br3S and a molecular weight of 439.01 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
PubChem CID107983579
Molecular FormulaC13H11Br3S
Molecular Weight439.01 g/mol
Exact Mass435.81
IUPAC Name3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2cccc(C)c2Br)s1
InChIInChI=1S/C13H11Br3S/c1-7-4-3-5-9(11(7)15)12(16)13-10(14)6-8(2)17-13/h3-6,12H,1-2H3
InChIKeyUNVBJYVLQZZJNK-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.01
LogP ≤ 56.37
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-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65278669
2,3-dibromo-5-[bromo-(2-bromo-3-methylphenyl)methyl]thiophene
CID 107983607
3-bromo-2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-methylthiophene
CID 65278876
3-bromo-2-[bromo-(3-bromophenyl)methyl]-5-methylthiophene
CID 65278245
2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983493
1-(2-bromo-3-methylphenyl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 114023801
3-[bromo-(2-bromo-3-methylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107983519
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]furan
CID 65283596
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 65278348
N-[(3-bromo-5-methylthiophen-2-yl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 65278365
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 107099335
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene (CID 107983579) is 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Br)c2cccc(C)c2Br)s1.
What is the InChIKey of 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene?
The InChIKey is UNVBJYVLQZZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3S/c1-7-4-3-5-9(11(7)15)12(16)13-10(14)6-8(2)17-13/h3-6,12H,1-2H3.
What are the key properties of 3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene?
3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene has a molecular weight of 439.01 g/mol, XLogP of 6.37, 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-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 107983579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).