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

C14H14BrClS — CID 81476170

IUPAC2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(C)c(Br)c2)s1
InChIInChI=1S/C14H14BrClS/c1-8-4-5-11(7-12(8)15)13(16)14-9(2)6-10(3)17-14/h4-7,13H,1-3H3
InChIKeyHIERSNLQFQKOQZ-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.76
Rot. Bonds2

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

2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene (PubChem CID 81476170) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
PubChem CID81476170
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(C)c(Br)c2)s1
InChIInChI=1S/C14H14BrClS/c1-8-4-5-11(7-12(8)15)13(16)14-9(2)6-10(3)17-14/h4-7,13H,1-3H3
InChIKeyHIERSNLQFQKOQZ-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.69
LogP ≤ 55.76
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-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 107992087
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
2-[chloro-(3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81157528
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan
CID 81158093
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene (CID 81476170) is 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Cl)c2ccc(C)c(Br)c2)s1.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene?
The InChIKey is HIERSNLQFQKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-8-4-5-11(7-12(8)15)13(16)14-9(2)6-10(3)17-14/h4-7,13H,1-3H3.
What are the key properties of 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene?
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene has a molecular weight of 329.69 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81476170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).