3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene

C12H8Br2Cl2S — CID 102835918

IUPAC3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C12H8Br2Cl2S/c1-6-8(13)5-11(17-6)12(14)7-2-3-9(15)10(16)4-7/h2-5,12H,1H3
InChIKeyABJLAZXDKPUPRP-UHFFFAOYSA-N
MW414.98 g/mol
LogP6.61
Rot. Bonds2

About 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene (PubChem CID 102835918) has the molecular formula C12H8Br2Cl2S and a molecular weight of 414.98 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
PubChem CID102835918
Molecular FormulaC12H8Br2Cl2S
Molecular Weight414.98 g/mol
Exact Mass411.81
IUPAC Name3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
SMILESCc1sc(C(Br)c2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C12H8Br2Cl2S/c1-6-8(13)5-11(17-6)12(14)7-2-3-9(15)10(16)4-7/h2-5,12H,1H3
InChIKeyABJLAZXDKPUPRP-UHFFFAOYSA-N
XLogP6.61
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 ≤ 56.61
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

(4-bromo-5-methylthiophen-2-yl)-(3,4-dichlorophenyl)methanol
CID 102829537
3-bromo-5-[bromo-(4-bromo-3-methylphenyl)methyl]-2-methylthiophene
CID 102835790
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-(3,5-dibromophenyl)methyl]-2-methylthiophene
CID 107981023
2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
CID 63445065
(4-bromo-5-methylthiophen-2-yl)-(3-chloro-4-methylphenyl)methanol
CID 102834859
3-bromo-5-[bromo-(5-bromothiophen-3-yl)methyl]-2-methylthiophene
CID 107965052
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[bromo-(3,4,5-trifluorophenyl)methyl]-2-methylthiophene
CID 102835931
1-(4-bromo-5-methylthiophen-2-yl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 102827397
(4-bromo-5-methylthiophen-2-yl)-(4-chlorophenyl)methanamine
CID 102827146

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene (CID 102835918) is 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene is Cc1sc(C(Br)c2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene?
The InChIKey is ABJLAZXDKPUPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2S/c1-6-8(13)5-11(17-6)12(14)7-2-3-9(15)10(16)4-7/h2-5,12H,1H3.
What are the key properties of 3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene has a molecular weight of 414.98 g/mol, XLogP of 6.61, 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-(3,4-dichlorophenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102835918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).