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

C13H11Br2ClS — CID 79992124

IUPAC2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
SMILESCc1cc(Br)ccc1C(Cl)c1cc(C)c(Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-5-9(14)3-4-10(7)12(16)11-6-8(2)13(15)17-11/h3-6,12H,1-2H3
InChIKeyBDSIBDYQRSRXLQ-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.22
Rot. Bonds2

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

2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene (PubChem CID 79992124) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
PubChem CID79992124
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
SMILESCc1cc(Br)ccc1C(Cl)c1cc(C)c(Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-5-9(14)3-4-10(7)12(16)11-6-8(2)13(15)17-11/h3-6,12H,1-2H3
InChIKeyBDSIBDYQRSRXLQ-UHFFFAOYSA-N
XLogP6.22
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 ≤ 56.22
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

2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
CID 79999407
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2-bromo-5-[bromo-(2,5-dibromophenyl)methyl]-3-methylthiophene
CID 79997261
4-bromo-1-[chloro(phenyl)methyl]-2-methylbenzene
CID 63429179
5-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764936
(5-bromo-2-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methanamine
CID 79992281
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
CID 80538747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene (CID 79992124) is 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene is Cc1cc(Br)ccc1C(Cl)c1cc(C)c(Br)s1.
What is the InChIKey of 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene?
The InChIKey is BDSIBDYQRSRXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c1-7-5-9(14)3-4-10(7)12(16)11-6-8(2)13(15)17-11/h3-6,12H,1-2H3.
What are the key properties of 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene?
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene has a molecular weight of 394.56 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene is sourced from PubChem (CID 79992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).