2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene

C14H12BrFOS — CID 83233698

IUPAC2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene
SMILESFc1ccc(OCCSc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrFOS/c15-13-10-11(6-7-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyWTDAPWZXFKNLIM-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.76
Rot. Bonds5

About 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene

2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene (PubChem CID 83233698) has the molecular formula C14H12BrFOS and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene
PubChem CID83233698
Molecular FormulaC14H12BrFOS
Molecular Weight327.22 g/mol
Exact Mass325.98
IUPAC Name2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene
SMILESFc1ccc(OCCSc2ccccc2)cc1Br
InChIInChI=1S/C14H12BrFOS/c15-13-10-11(6-7-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyWTDAPWZXFKNLIM-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 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene (CID 83233698) is 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene is Fc1ccc(OCCSc2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene?
The InChIKey is WTDAPWZXFKNLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFOS/c15-13-10-11(6-7-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene?
2-bromo-1-fluoro-4-(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 2-bromo-1-fluoro-4-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 83233698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).