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

C14H14BrClS — CID 107099335

IUPAC2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2cccc(Cl)c2C)s1
InChIInChI=1S/C14H14BrClS/c1-8-7-9(2)17-14(8)13(15)11-5-4-6-12(16)10(11)3/h4-7,13H,1-3H3
InChIKeyMMPQLSYXJVOUEY-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.81
Rot. Bonds2

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

2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene (PubChem CID 107099335) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
PubChem CID107099335
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)c2cccc(Cl)c2C)s1
InChIInChI=1S/C14H14BrClS/c1-8-7-9(2)17-14(8)13(15)11-5-4-6-12(16)10(11)3/h4-7,13H,1-3H3
InChIKeyMMPQLSYXJVOUEY-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
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-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 81158554
3-bromo-2-[bromo-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65278669
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
(3-bromo-5-methylthiophen-2-yl)-(3-chloro-2-methylphenyl)methanamine
CID 107096553
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
CID 81158563
2-[bromo-(4-bromo-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
1,4-dibromo-2-[bromo-(3-chloro-2-methylphenyl)methyl]benzene
CID 107099130
2-bromo-5-[chloro-(3-chloro-2-methylphenyl)methyl]thiophene
CID 107099110

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene (CID 107099335) is 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)c2cccc(Cl)c2C)s1.
What is the InChIKey of 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is MMPQLSYXJVOUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-8-7-9(2)17-14(8)13(15)11-5-4-6-12(16)10(11)3/h4-7,13H,1-3H3.
What are the key properties of 2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene has a molecular weight of 329.69 g/mol, XLogP of 5.81, 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-2-methylphenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 107099335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).