2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene

C17H19BrS — CID 79206222

IUPAC2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCSc1ccc(C(Br)Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H19BrS/c1-12-4-5-13(2)15(10-12)11-17(18)14-6-8-16(19-3)9-7-14/h4-10,17H,11H2,1-3H3
InChIKeySPKARAWHPZPUOB-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.70
Rot. Bonds4

About 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene

2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene (PubChem CID 79206222) has the molecular formula C17H19BrS and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
PubChem CID79206222
Molecular FormulaC17H19BrS
Molecular Weight335.31 g/mol
Exact Mass334.04
IUPAC Name2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCSc1ccc(C(Br)Cc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H19BrS/c1-12-4-5-13(2)15(10-12)11-17(18)14-6-8-16(19-3)9-7-14/h4-10,17H,11H2,1-3H3
InChIKeySPKARAWHPZPUOB-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 55.70
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-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
CID 63439713
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
CID 65152403
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
2-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-1,3-difluoro-5-methoxybenzene
CID 63435333
1-(2-methyl-5-methylsulfanylphenyl)propan-2-ol
CID 117286502
2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
2-bromo-1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-4-chlorobenzene
CID 107993440
2-[2-bromo-2-(5-bromo-2-chlorophenyl)ethyl]-1,4-dimethylbenzene
CID 55222581
2-(3-bromo-2-methylpentyl)-1,4-dimethylbenzene
CID 63559949

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene (CID 79206222) is 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene is CSc1ccc(C(Br)Cc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene?
The InChIKey is SPKARAWHPZPUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrS/c1-12-4-5-13(2)15(10-12)11-17(18)14-6-8-16(19-3)9-7-14/h4-10,17H,11H2,1-3H3.
What are the key properties of 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene?
2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene has a molecular weight of 335.31 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 79206222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).