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

C14H10Br2ClFS — CID 105400067

IUPAC1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCSc1ccccc1C(Br)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H10Br2ClFS/c1-19-13-5-3-2-4-8(13)14(16)9-6-11(17)10(15)7-12(9)18/h2-7,14H,1H3
InChIKeyIIWBGVOBSPIWGA-UHFFFAOYSA-N
MW424.56 g/mol
LogP6.45
Rot. Bonds3

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

1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene (PubChem CID 105400067) has the molecular formula C14H10Br2ClFS and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene
PubChem CID105400067
Molecular FormulaC14H10Br2ClFS
Molecular Weight424.56 g/mol
Exact Mass421.85
IUPAC Name1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene
SMILESCSc1ccccc1C(Br)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C14H10Br2ClFS/c1-19-13-5-3-2-4-8(13)14(16)9-6-11(17)10(15)7-12(9)18/h2-7,14H,1H3
InChIKeyIIWBGVOBSPIWGA-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene?
The IUPAC name of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene (CID 105400067) is 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene is CSc1ccccc1C(Br)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene?
The InChIKey is IIWBGVOBSPIWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFS/c1-19-13-5-3-2-4-8(13)14(16)9-6-11(17)10(15)7-12(9)18/h2-7,14H,1H3.
What are the key properties of 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene?
1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene has a molecular weight of 424.56 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(2-methylsulfanylphenyl)methyl]-2-chloro-5-fluorobenzene is sourced from PubChem (CID 105400067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).