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

C16H17BrS — CID 79217999

IUPAC4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
SMILESCSc1ccccc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C16H17BrS/c1-11-8-9-13(10-12(11)2)16(17)14-6-4-5-7-15(14)18-3/h4-10,16H,1-3H3
InChIKeyAJWKHGNPSKOKPI-UHFFFAOYSA-N
MW321.28 g/mol
LogP5.51
Rot. Bonds3

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

4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene (PubChem CID 79217999) has the molecular formula C16H17BrS and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
PubChem CID79217999
Molecular FormulaC16H17BrS
Molecular Weight321.28 g/mol
Exact Mass320.02
IUPAC Name4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
SMILESCSc1ccccc1C(Br)c1ccc(C)c(C)c1
InChIInChI=1S/C16H17BrS/c1-11-8-9-13(10-12(11)2)16(17)14-6-4-5-7-15(14)18-3/h4-10,16H,1-3H3
InChIKeyAJWKHGNPSKOKPI-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.28
LogP ≤ 55.51
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

4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-diethylbenzene
CID 115483069
1-[bromo-(4-methoxyphenyl)methyl]-2-methylsulfanylbenzene
CID 79217010
1-[bromo-(3,4-dimethylphenyl)methyl]naphthalene
CID 63435816
1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79730436
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
CID 79206926
(2-methylsulfanylphenyl)-(2,4,5-trimethylphenyl)methanamine
CID 104990698
[(4-fluoro-3-methylphenyl)-(2-methylsulfanylphenyl)methyl]hydrazine
CID 105302612
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
2-[bromo-(3,4-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 55197972

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene (CID 79217999) is 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene is CSc1ccccc1C(Br)c1ccc(C)c(C)c1.
What is the InChIKey of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene?
The InChIKey is AJWKHGNPSKOKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrS/c1-11-8-9-13(10-12(11)2)16(17)14-6-4-5-7-15(14)18-3/h4-10,16H,1-3H3.
What are the key properties of 4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene?
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene has a molecular weight of 321.28 g/mol, XLogP of 5.51, 3 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-dimethylbenzene is sourced from PubChem (CID 79217999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).