1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene

C13H8BrCl2FS — CID 112736331

IUPAC1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
SMILESFc1ccc(CSc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrCl2FS/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6H,7H2
InChIKeyWMLRYZCIYGFPAM-UHFFFAOYSA-N
MW366.08 g/mol
LogP6.19
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene

1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene (PubChem CID 112736331) has the molecular formula C13H8BrCl2FS and a molecular weight of 366.08 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
PubChem CID112736331
Molecular FormulaC13H8BrCl2FS
Molecular Weight366.08 g/mol
Exact Mass363.89
IUPAC Name1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
SMILESFc1ccc(CSc2cc(Cl)cc(Cl)c2)cc1Br
InChIInChI=1S/C13H8BrCl2FS/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6H,7H2
InChIKeyWMLRYZCIYGFPAM-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.08
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
2-bromo-4-[(2,5-dichlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193000
2-bromo-4-[(3,4-dimethylphenyl)sulfanylmethyl]-1-fluorobenzene
CID 55193761
2-bromo-1-fluoro-4-[(3-methylphenyl)sulfanylmethyl]benzene
CID 63458750
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
4-(benzylsulfanylmethyl)-2-bromo-1-fluorobenzene
CID 63458736
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
CID 91655670
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]ethanol
CID 43502496
1-bromo-3-[(4-chlorophenyl)sulfanylmethyl]benzene
CID 60625566
2-bromo-1-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]benzene
CID 54971139

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene (CID 112736331) is 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene is Fc1ccc(CSc2cc(Cl)cc(Cl)c2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene?
The InChIKey is WMLRYZCIYGFPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2FS/c14-12-3-8(1-2-13(12)17)7-18-11-5-9(15)4-10(16)6-11/h1-6H,7H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene?
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene has a molecular weight of 366.08 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene is sourced from PubChem (CID 112736331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).