2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene

C14H11BrClFS — CID 79742681

IUPAC2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene
SMILESCSc1ccccc1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrClFS/c1-18-13-5-3-2-4-10(13)14(16)9-6-7-12(17)11(15)8-9/h2-8,14H,1H3
InChIKeyCERXBCPUWFHCMV-UHFFFAOYSA-N
MW345.66 g/mol
LogP5.64
Rot. Bonds3

About 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene

2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene (PubChem CID 79742681) has the molecular formula C14H11BrClFS and a molecular weight of 345.66 g/mol. Its IUPAC name is 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene
PubChem CID79742681
Molecular FormulaC14H11BrClFS
Molecular Weight345.66 g/mol
Exact Mass343.94
IUPAC Name2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene
SMILESCSc1ccccc1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H11BrClFS/c1-18-13-5-3-2-4-10(13)14(16)9-6-7-12(17)11(15)8-9/h2-8,14H,1H3
InChIKeyCERXBCPUWFHCMV-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene (CID 79742681) is 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene is CSc1ccccc1C(Cl)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene?
The InChIKey is CERXBCPUWFHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFS/c1-18-13-5-3-2-4-10(13)14(16)9-6-7-12(17)11(15)8-9/h2-8,14H,1H3.
What are the key properties of 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene?
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene has a molecular weight of 345.66 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-fluorobenzene is sourced from PubChem (CID 79742681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).