2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene

C12H9Br2ClS — CID 107991587

IUPAC2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H9Br2ClS/c1-7-2-5-11(16-7)12(14)9-4-3-8(15)6-10(9)13/h2-6,12H,1H3
InChIKeyFWKGJZUWDYVNHT-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.96
Rot. Bonds2

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

2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene (PubChem CID 107991587) has the molecular formula C12H9Br2ClS and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
PubChem CID107991587
Molecular FormulaC12H9Br2ClS
Molecular Weight380.53 g/mol
Exact Mass377.85
IUPAC Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
SMILESCc1ccc(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C12H9Br2ClS/c1-7-2-5-11(16-7)12(14)9-4-3-8(15)6-10(9)13/h2-6,12H,1H3
InChIKeyFWKGJZUWDYVNHT-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.96
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

1-(2-bromo-4-chlorophenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 114024428
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
CID 107991596
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
2-[bromo-(5-bromo-2-fluorophenyl)methyl]-5-methylthiophene
CID 63435784
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
CID 79755175
2-[bromo-(3-chlorophenyl)methyl]-5-methylthiophene
CID 63436095
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
3-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 107991757
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
CID 79596914
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene (CID 107991587) is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene is Cc1ccc(C(Br)c2ccc(Cl)cc2Br)s1.
What is the InChIKey of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene?
The InChIKey is FWKGJZUWDYVNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClS/c1-7-2-5-11(16-7)12(14)9-4-3-8(15)6-10(9)13/h2-6,12H,1H3.
What are the key properties of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene?
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene has a molecular weight of 380.53 g/mol, XLogP of 5.96, 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]-5-methylthiophene is sourced from PubChem (CID 107991587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).