1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene

C14H12BrFOS — CID 81332357

IUPAC1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene
SMILESFc1cc(Br)cc(OCCSc2ccccc2)c1
InChIInChI=1S/C14H12BrFOS/c15-11-8-12(16)10-13(9-11)17-6-7-18-14-4-2-1-3-5-14/h1-5,8-10H,6-7H2
InChIKeyBQDUUZVFXGRFFQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.76
Rot. Bonds5

About 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene

1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene (PubChem CID 81332357) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene
PubChem CID81332357
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene
SMILESFc1cc(Br)cc(OCCSc2ccccc2)c1
InChIInChI=1S/C14H12BrFOS/c15-11-8-12(16)10-13(9-11)17-6-7-18-14-4-2-1-3-5-14/h1-5,8-10H,6-7H2
InChIKeyBQDUUZVFXGRFFQ-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene (CID 81332357) is 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene is Fc1cc(Br)cc(OCCSc2ccccc2)c1.
What is the InChIKey of 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene?
The InChIKey is BQDUUZVFXGRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c15-11-8-12(16)10-13(9-11)17-6-7-18-14-4-2-1-3-5-14/h1-5,8-10H,6-7H2.
What are the key properties of 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene?
1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene has a molecular weight of 327.22 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-5-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 81332357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).