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

C14H14BrClS — CID 115484917

IUPAC3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
SMILESCc1cc(Cl)c(C(Br)c2cscc2C)cc1C
InChIInChI=1S/C14H14BrClS/c1-8-4-11(13(16)5-9(8)2)14(15)12-7-17-6-10(12)3/h4-7,14H,1-3H3
InChIKeyBBYMGKPSTRNPCS-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.81
Rot. Bonds2

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

3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene (PubChem CID 115484917) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
PubChem CID115484917
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
SMILESCc1cc(Cl)c(C(Br)c2cscc2C)cc1C
InChIInChI=1S/C14H14BrClS/c1-8-4-11(13(16)5-9(8)2)14(15)12-7-17-6-10(12)3/h4-7,14H,1-3H3
InChIKeyBBYMGKPSTRNPCS-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

2,5-dibromo-3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]thiophene
CID 114021686
3-[bromo-(2,4,5-trifluorophenyl)methyl]-4-methylthiophene
CID 103304188
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
1-(1-bromo-2,2-dimethylpropyl)-2-chloro-4,5-dimethylbenzene
CID 115484786
3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
CID 79808949
3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807715
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
3-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-4-methylthiophene
CID 79807936
1-[bromo-(2-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484808
1-[bromo-(3-bromo-5-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107959104

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene (CID 115484917) is 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene is Cc1cc(Cl)c(C(Br)c2cscc2C)cc1C.
What is the InChIKey of 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene?
The InChIKey is BBYMGKPSTRNPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-8-4-11(13(16)5-9(8)2)14(15)12-7-17-6-10(12)3/h4-7,14H,1-3H3.
What are the key properties of 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene?
3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene 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 3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 115484917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).