2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene

C13H11Br2ClS — CID 107992094

IUPAC2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(16)6-11(10)14/h3-6,12H,1-2H3
InChIKeyDUQPRQJCEXFLDN-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.27
Rot. Bonds2

About 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene

2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene (PubChem CID 107992094) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
PubChem CID107992094
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(16)6-11(10)14/h3-6,12H,1-2H3
InChIKeyDUQPRQJCEXFLDN-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

2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 81158554
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
2-[bromo-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 107099335
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
CID 81158563
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 102884679
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene (CID 107992094) is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)c2ccc(Cl)cc2Br)s1.
What is the InChIKey of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is DUQPRQJCEXFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c1-7-5-8(2)17-13(7)12(15)10-4-3-9(16)6-11(10)14/h3-6,12H,1-2H3.
What are the key properties of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene 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 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 107992094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).