2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene

C15H14BrFS — CID 55193761

IUPAC2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
SMILESCc1ccc(SCc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C15H14BrFS/c1-10-3-5-13(7-11(10)2)18-9-12-4-6-15(17)14(16)8-12/h3-8H,9H2,1-2H3
InChIKeyUXQCZYXHSGAJDX-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.50
Rot. Bonds3

About 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene

2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene (PubChem CID 55193761) has the molecular formula C15H14BrFS and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
PubChem CID55193761
Molecular FormulaC15H14BrFS
Molecular Weight325.25 g/mol
Exact Mass324.00
IUPAC Name2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
SMILESCc1ccc(SCc2ccc(F)c(Br)c2)cc1C
InChIInChI=1S/C15H14BrFS/c1-10-3-5-13(7-11(10)2)18-9-12-4-6-15(17)14(16)8-12/h3-8H,9H2,1-2H3
InChIKeyUXQCZYXHSGAJDX-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
2-bromo-4-[(3,4-dimethylphenoxy)methyl]-1-fluorobenzene
CID 63458365
2-bromo-1-methoxy-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 60672064
2-bromo-1-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]benzene
CID 54971139
2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
CID 55192429
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
2-bromo-1-methoxy-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 60673191
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene (CID 55193761) is 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene is Cc1ccc(SCc2ccc(F)c(Br)c2)cc1C.
What is the InChIKey of 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene?
The InChIKey is UXQCZYXHSGAJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFS/c1-10-3-5-13(7-11(10)2)18-9-12-4-6-15(17)14(16)8-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene?
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene has a molecular weight of 325.25 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene is sourced from PubChem (CID 55193761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).