3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene

C14H14BrClS — CID 65278713

IUPAC3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H14BrClS/c1-8-4-5-11(6-9(8)2)13(16)14-12(15)7-10(3)17-14/h4-7,13H,1-3H3
InChIKeyMRIUEQVFLRXDSO-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.76
Rot. Bonds2

About 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene

3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene (PubChem CID 65278713) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
PubChem CID65278713
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H14BrClS/c1-8-4-5-11(6-9(8)2)13(16)14-12(15)7-10(3)17-14/h4-7,13H,1-3H3
InChIKeyMRIUEQVFLRXDSO-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

3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
CID 107992087
3-bromo-2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-methylthiophene
CID 65283694
3-bromo-2-[chloro-[4-(trifluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 116629168
3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278388
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene (CID 65278713) is 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene?
The InChIKey is MRIUEQVFLRXDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-8-4-5-11(6-9(8)2)13(16)14-12(15)7-10(3)17-14/h4-7,13H,1-3H3.
What are the key properties of 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene 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 3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 65278713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).