3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene

C13H11Br2ClS — CID 65283694

IUPAC3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-3-4-9(6-11(7)16)12(15)13-10(14)5-8(2)17-13/h3-6,12H,1-2H3
InChIKeyCSQIZUCNPOPVTH-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.27
Rot. Bonds2

About 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene

3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene (PubChem CID 65283694) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
PubChem CID65283694
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Br)c2ccc(C)c(Cl)c2)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-3-4-9(6-11(7)16)12(15)13-10(14)5-8(2)17-13/h3-6,12H,1-2H3
InChIKeyCSQIZUCNPOPVTH-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.27
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-bromophenyl)methyl]-5-methylthiophene
CID 65278245
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-2-[bromo-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65278669
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
5-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278298
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine
CID 81290487
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
3-bromo-2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983579
1-bromo-4-[bromo-(3-chloro-4-methylphenyl)methyl]naphthalene
CID 79590704
2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 63439491

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene (CID 65283694) is 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Br)c2ccc(C)c(Cl)c2)s1.
What is the InChIKey of 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene?
The InChIKey is CSQIZUCNPOPVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c1-7-3-4-9(6-11(7)16)12(15)13-10(14)5-8(2)17-13/h3-6,12H,1-2H3.
What are the key properties of 3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene?
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene has a molecular weight of 394.56 g/mol, XLogP of 6.27, 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-chloro-4-methylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 65283694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).