3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene

C12H8Br2Cl2S — CID 107991928

IUPAC3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H8Br2Cl2S/c1-6-4-10(14)12(17-6)11(16)8-3-2-7(15)5-9(8)13/h2-5,11H,1H3
InChIKeyUXLNFTGHAHDZMD-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.56
Rot. Bonds2

About 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene

3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene (PubChem CID 107991928) has the molecular formula C12H8Br2Cl2S and a molecular weight of 414.98 g/mol. Its IUPAC name is 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
PubChem CID107991928
Molecular FormulaC12H8Br2Cl2S
Molecular Weight414.98 g/mol
Exact Mass411.81
IUPAC Name3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H8Br2Cl2S/c1-6-4-10(14)12(17-6)11(16)8-3-2-7(15)5-9(8)13/h2-5,11H,1H3
InChIKeyUXLNFTGHAHDZMD-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 56.56
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-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
3-bromo-2-[chloro-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65279022
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
(3-bromo-5-methylthiophen-2-yl)-(4-chloro-2-fluorophenyl)methanamine
CID 65279660
3-bromo-2-[chloro-(3-chloro-2-fluorophenyl)methyl]-5-methylthiophene
CID 81262291
(3-bromo-5-methylthiophen-2-yl)-(5-chloro-2-methylphenyl)methanamine
CID 82884050
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethylbenzene
CID 114024870
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
1-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991493
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene (CID 107991928) is 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2ccc(Cl)cc2Br)s1.
What is the InChIKey of 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is UXLNFTGHAHDZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2S/c1-6-4-10(14)12(17-6)11(16)8-3-2-7(15)5-9(8)13/h2-5,11H,1H3.
What are the key properties of 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene?
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene has a molecular weight of 414.98 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 107991928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).