1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene

C15H13BrF2S — CID 79730436

IUPAC1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCSc1ccccc1C(Br)c1cc(C)c(F)cc1F
InChIInChI=1S/C15H13BrF2S/c1-9-7-11(13(18)8-12(9)17)15(16)10-5-3-4-6-14(10)19-2/h3-8,15H,1-2H3
InChIKeyGGEVLSORQNCORR-UHFFFAOYSA-N
MW343.24 g/mol
LogP5.48
Rot. Bonds3

About 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene

1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 79730436) has the molecular formula C15H13BrF2S and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID79730436
Molecular FormulaC15H13BrF2S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCSc1ccccc1C(Br)c1cc(C)c(F)cc1F
InChIInChI=1S/C15H13BrF2S/c1-9-7-11(13(18)8-12(9)17)15(16)10-5-3-4-6-14(10)19-2/h3-8,15H,1-2H3
InChIKeyGGEVLSORQNCORR-UHFFFAOYSA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.24
LogP ≤ 55.48
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-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050590
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
CID 79206926
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
2-bromo-5-[bromo-(2,4-difluoro-5-methylphenyl)methyl]furan
CID 79731362
1-[bromo-(2-fluorophenyl)methyl]-2-fluorobenzene
CID 22565374
[(4-fluoro-3-methylphenyl)-(2-methylsulfanylphenyl)methyl]hydrazine
CID 105302612
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
2-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-3-chloro-4-methylthiophene
CID 103404833
(2-methylsulfanylphenyl)-(2,4,5-trimethylphenyl)methanamine
CID 104990698
1-(1-bromo-2,2,3,3-tetrafluoropropyl)-2,4-difluoro-5-methylbenzene
CID 79730616

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene (CID 79730436) is 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene is CSc1ccccc1C(Br)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is GGEVLSORQNCORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2S/c1-9-7-11(13(18)8-12(9)17)15(16)10-5-3-4-6-14(10)19-2/h3-8,15H,1-2H3.
What are the key properties of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 343.24 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-methylsulfanylphenyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79730436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).