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

C15H17BrS — CID 81158563

IUPAC2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1ccc(C)c(C(Br)c2sc(C)cc2C)c1
InChIInChI=1S/C15H17BrS/c1-9-5-6-10(2)13(7-9)14(16)15-11(3)8-12(4)17-15/h5-8,14H,1-4H3
InChIKeyRULHUIUAMCZXJZ-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.47
Rot. Bonds2

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

2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene (PubChem CID 81158563) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
PubChem CID81158563
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene
SMILESCc1ccc(C)c(C(Br)c2sc(C)cc2C)c1
InChIInChI=1S/C15H17BrS/c1-9-5-6-10(2)13(7-9)14(16)15-11(3)8-12(4)17-15/h5-8,14H,1-4H3
InChIKeyRULHUIUAMCZXJZ-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.47
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-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81158840
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 81158554
2-[bromo-(5-chloro-2-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 81158655
2-[bromo-(3-chloro-2-methylphenyl)methyl]-3,5-dimethylthiophene
CID 107099335
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-3,5-dimethylthiophene
CID 107992094
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63437609
2-[bromo-(2,6-difluoro-3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 82816050
2-[bromo-(4-iodophenyl)methyl]-3,5-dimethylthiophene
CID 81158756
2-(1-bromo-2,2-dimethylpropyl)-1,4-dimethylbenzene
CID 63442067
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
2-[bromo-(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 102884679

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene (CID 81158563) is 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene is Cc1ccc(C)c(C(Br)c2sc(C)cc2C)c1.
What is the InChIKey of 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene?
The InChIKey is RULHUIUAMCZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS/c1-9-5-6-10(2)13(7-9)14(16)15-11(3)8-12(4)17-15/h5-8,14H,1-4H3.
What are the key properties of 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene?
2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene has a molecular weight of 309.27 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dimethylphenyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).