1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

C15H13BrClFS — CID 81050590

IUPAC1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCSc1ccccc1C(Br)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C15H13BrClFS/c1-9-7-11(12(17)8-13(9)18)15(16)10-5-3-4-6-14(10)19-2/h3-8,15H,1-2H3
InChIKeyKHNUIDALZWGIDV-UHFFFAOYSA-N
MW359.69 g/mol
LogP5.99
Rot. Bonds3

About 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene

1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 81050590) has the molecular formula C15H13BrClFS and a molecular weight of 359.69 g/mol. Its IUPAC name is 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
PubChem CID81050590
Molecular FormulaC15H13BrClFS
Molecular Weight359.69 g/mol
Exact Mass357.96
IUPAC Name1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
SMILESCSc1ccccc1C(Br)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C15H13BrClFS/c1-9-7-11(12(17)8-13(9)18)15(16)10-5-3-4-6-14(10)19-2/h3-8,15H,1-2H3
InChIKeyKHNUIDALZWGIDV-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.69
LogP ≤ 55.99
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]-2,4-difluoro-5-methylbenzene
CID 79730436
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
(2-chloro-4-fluoro-5-methylphenyl)-(2-fluorophenyl)methanol
CID 81045704
1-[bromo-(2-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731627
(2-chloro-4,5-dimethylphenyl)-(2-methylsulfanylphenyl)methanol
CID 115484546
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2,5-difluorobenzene
CID 79206926
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene (CID 81050590) is 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene is CSc1ccccc1C(Br)c1cc(C)c(F)cc1Cl.
What is the InChIKey of 1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is KHNUIDALZWGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFS/c1-9-7-11(12(17)8-13(9)18)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-chloro-4-fluoro-5-methylbenzene?
1-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 359.69 g/mol, XLogP of 5.99, 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-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 81050590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).