1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene

C13H9BrClFS — CID 67155224

IUPAC1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)c(SCc2ccccc2)c1
InChIInChI=1S/C13H9BrClFS/c14-11-6-10(16)7-12(13(11)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUAADIJSYISIJQA-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.53
Rot. Bonds3

About 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene

1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene (PubChem CID 67155224) has the molecular formula C13H9BrClFS and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene
PubChem CID67155224
Molecular FormulaC13H9BrClFS
Molecular Weight331.64 g/mol
Exact Mass329.93
IUPAC Name1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene
SMILESFc1cc(Br)c(Cl)c(SCc2ccccc2)c1
InChIInChI=1S/C13H9BrClFS/c14-11-6-10(16)7-12(13(11)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyUAADIJSYISIJQA-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene?
The IUPAC name of 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene (CID 67155224) is 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene.
What is the SMILES notation for 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene?
The canonical SMILES for 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene is Fc1cc(Br)c(Cl)c(SCc2ccccc2)c1.
What is the InChIKey of 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene?
The InChIKey is UAADIJSYISIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFS/c14-11-6-10(16)7-12(13(11)15)17-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene?
1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene has a molecular weight of 331.64 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-bromo-2-chloro-5-fluorobenzene is sourced from PubChem (CID 67155224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).