2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene

C15H17BrS — CID 81157821

IUPAC2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene
SMILESCc1cccc(CC(Br)c2sc(C)cc2C)c1
InChIInChI=1S/C15H17BrS/c1-10-5-4-6-13(7-10)9-14(16)15-11(2)8-12(3)17-15/h4-8,14H,9H2,1-3H3
InChIKeyGERCBMUNKKTKTD-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.35
Rot. Bonds3

About 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene

2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene (PubChem CID 81157821) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene
PubChem CID81157821
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene
SMILESCc1cccc(CC(Br)c2sc(C)cc2C)c1
InChIInChI=1S/C15H17BrS/c1-10-5-4-6-13(7-10)9-14(16)15-11(2)8-12(3)17-15/h4-8,14H,9H2,1-3H3
InChIKeyGERCBMUNKKTKTD-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

1-(3,5-dimethylthiophen-2-yl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 81155614
2-[1-bromo-2-(2-methylphenyl)ethyl]-3,5-dimethylthiophene
CID 81158290
2-[1-bromo-2-(2-fluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158746
2-(3-bromophenyl)-1-(3,5-dimethylthiophen-2-yl)ethanamine
CID 81155733
1-(4-fluoro-2-methylpentyl)-3-methylbenzene
CID 159383245
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
N-[1-(3-bromo-5-methylthiophen-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 65278683
2-[chloro-(3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81157528
1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
CID 63440555
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-methylphenyl)ethanol
CID 79996774
2-(3-methylphenyl)-1-(3-methylthiophen-2-yl)ethanol
CID 62388216

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene (CID 81157821) is 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene is Cc1cccc(CC(Br)c2sc(C)cc2C)c1.
What is the InChIKey of 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene?
The InChIKey is GERCBMUNKKTKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS/c1-10-5-4-6-13(7-10)9-14(16)15-11(2)8-12(3)17-15/h4-8,14H,9H2,1-3H3.
What are the key properties of 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene?
2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene 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 2-[1-bromo-2-(3-methylphenyl)ethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81157821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).