2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene

C12H9BrCl2S — CID 81324150

IUPAC2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1cc(Cl)cc(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C12H9BrCl2S/c1-7-4-8(6-9(14)5-7)11(13)12-10(15)2-3-16-12/h2-6,11H,1H3
InChIKeyOUVXRYZVRYICBK-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.85
Rot. Bonds2

About 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene

2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene (PubChem CID 81324150) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
PubChem CID81324150
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
SMILESCc1cc(Cl)cc(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C12H9BrCl2S/c1-7-4-8(6-9(14)5-7)11(13)12-10(15)2-3-16-12/h2-6,11H,1H3
InChIKeyOUVXRYZVRYICBK-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 55.85
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-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
CID 80531659
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
1-[bromo(phenyl)methyl]-3-chloro-5-methylbenzene
CID 81324401
1-[bromo-(3-chloro-5-methylphenyl)methyl]-2,4-dichlorobenzene
CID 81324147
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
[(3-chlorothiophen-2-yl)-(3,5-dimethylphenyl)methyl]hydrazine
CID 105286685
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
5-[bromo-(3-chloro-5-methylphenyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 81324231
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
2-bromo-5-[bromo-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80531860

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene (CID 81324150) is 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene is Cc1cc(Cl)cc(C(Br)c2sccc2Cl)c1.
What is the InChIKey of 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene?
The InChIKey is OUVXRYZVRYICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c1-7-4-8(6-9(14)5-7)11(13)12-10(15)2-3-16-12/h2-6,11H,1H3.
What are the key properties of 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene?
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene has a molecular weight of 336.08 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 81324150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).