[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium

C12H17BrFNOS — CID 175080777

IUPAC[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNOS/c1-8(15-17(16)12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3
InChIKeyZJOCNXIVWWIALD-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.70
Rot. Bonds3

About [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium

[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium (PubChem CID 175080777) has the molecular formula C12H17BrFNOS and a molecular weight of 322.24 g/mol. Its IUPAC name is [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium
PubChem CID175080777
Molecular FormulaC12H17BrFNOS
Molecular Weight322.24 g/mol
Exact Mass321.02
IUPAC Name[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNOS/c1-8(15-17(16)12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3
InChIKeyZJOCNXIVWWIALD-UHFFFAOYSA-N
XLogP3.70
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium?
The IUPAC name of [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium (CID 175080777) is [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1cc(F)ccc1Br.
What is the InChIKey of [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium?
The InChIKey is ZJOCNXIVWWIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNOS/c1-8(15-17(16)12(2,3)4)10-7-9(14)5-6-11(10)13/h5-8,15H,1-4H3.
What are the key properties of [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium?
[1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium has a molecular weight of 322.24 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-5-fluorophenyl)ethylamino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175080777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).