3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene

C15H17BrS — CID 79808976

IUPAC3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
SMILESCc1ccc(CC(Br)c2cscc2C)cc1C
InChIInChI=1S/C15H17BrS/c1-10-4-5-13(6-11(10)2)7-15(16)14-9-17-8-12(14)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyNJJKFWKVHBUNFU-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.35
Rot. Bonds3

About 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene

3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene (PubChem CID 79808976) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
PubChem CID79808976
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene
SMILESCc1ccc(CC(Br)c2cscc2C)cc1C
InChIInChI=1S/C15H17BrS/c1-10-4-5-13(6-11(10)2)7-15(16)14-9-17-8-12(14)3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyNJJKFWKVHBUNFU-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.35
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-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
N-[1-(4-bromothiophen-3-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 79596087
4-bromo-2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-1-chlorobenzene
CID 63542384
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
2-[2-bromo-2-(4-methylthiophen-3-yl)ethyl]pyridine
CID 79819392
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-2-methoxybenzene
CID 63542728
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene?
The IUPAC name of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene (CID 79808976) is 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene.
What is the SMILES notation for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene?
The canonical SMILES for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene is Cc1ccc(CC(Br)c2cscc2C)cc1C.
What is the InChIKey of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene?
The InChIKey is NJJKFWKVHBUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS/c1-10-4-5-13(6-11(10)2)7-15(16)14-9-17-8-12(14)3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene?
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene has a molecular weight of 309.27 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-methylthiophene is sourced from PubChem (CID 79808976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).