2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene

C11H6Br3ClS — CID 107964452

IUPAC2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene
SMILESClC(c1csc(Br)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C11H6Br3ClS/c12-7-1-2-9(13)8(4-7)11(15)6-3-10(14)16-5-6/h1-5,11H
InChIKeyLBRKDRRELIUCCR-UHFFFAOYSA-N
MW445.40 g/mol
LogP6.36
Rot. Bonds2

About 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene

2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene (PubChem CID 107964452) has the molecular formula C11H6Br3ClS and a molecular weight of 445.40 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene
PubChem CID107964452
Molecular FormulaC11H6Br3ClS
Molecular Weight445.40 g/mol
Exact Mass441.74
IUPAC Name2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene
SMILESClC(c1csc(Br)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C11H6Br3ClS/c12-7-1-2-9(13)8(4-7)11(15)6-3-10(14)16-5-6/h1-5,11H
InChIKeyLBRKDRRELIUCCR-UHFFFAOYSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 56.36
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

1,3-dibromo-5-[chloro-(2,5-dibromophenyl)methyl]benzene
CID 107980813
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 63796464
2-bromo-4-[2-(4-bromophenyl)-1-chloroethyl]thiophene
CID 107965739
2-bromo-4-[chloro-(2,5-dichlorophenyl)methyl]thiophene
CID 107964544
3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
CID 63429257
1,4-dibromo-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 55199070
2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
2-bromo-4-[chloro-(4-methylnaphthalen-1-yl)methyl]thiophene
CID 114021666
2-bromo-4-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 107964586
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
2-bromo-4-[(4-tert-butylphenyl)-chloromethyl]thiophene
CID 107964491
2-[2-chloro-2-(2,5-dibromophenyl)ethyl]thiophene
CID 114375554

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene?
The IUPAC name of 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene (CID 107964452) is 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene is ClC(c1csc(Br)c1)c1cc(Br)ccc1Br.
What is the InChIKey of 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene?
The InChIKey is LBRKDRRELIUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br3ClS/c12-7-1-2-9(13)8(4-7)11(15)6-3-10(14)16-5-6/h1-5,11H.
What are the key properties of 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene?
2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene has a molecular weight of 445.40 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene is sourced from PubChem (CID 107964452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).