4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene

C18H21BrS — CID 115483069

IUPAC4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccccc2SC)cc1CC
InChIInChI=1S/C18H21BrS/c1-4-13-10-11-15(12-14(13)5-2)18(19)16-8-6-7-9-17(16)20-3/h6-12,18H,4-5H2,1-3H3
InChIKeyFFWRYQGJFJQKOD-UHFFFAOYSA-N
MW349.34 g/mol
LogP6.02
Rot. Bonds5

About 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene

4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene (PubChem CID 115483069) has the molecular formula C18H21BrS and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene.

Molecular Properties

Compound Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
PubChem CID115483069
Molecular FormulaC18H21BrS
Molecular Weight349.34 g/mol
Exact Mass348.05
IUPAC Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
SMILESCCc1ccc(C(Br)c2ccccc2SC)cc1CC
InChIInChI=1S/C18H21BrS/c1-4-13-10-11-15(12-14(13)5-2)18(19)16-8-6-7-9-17(16)20-3/h6-12,18H,4-5H2,1-3H3
InChIKeyFFWRYQGJFJQKOD-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.34
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene?
The IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene (CID 115483069) is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene.
What is the SMILES notation for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene?
The canonical SMILES for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene is CCc1ccc(C(Br)c2ccccc2SC)cc1CC.
What is the InChIKey of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene?
The InChIKey is FFWRYQGJFJQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrS/c1-4-13-10-11-15(12-14(13)5-2)18(19)16-8-6-7-9-17(16)20-3/h6-12,18H,4-5H2,1-3H3.
What are the key properties of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene?
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene has a molecular weight of 349.34 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene is sourced from PubChem (CID 115483069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).