[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium

C13H15BrFNOS — CID 175632370

IUPAC[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=C1CCc2cc(Br)cc(F)c21
InChIInChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3
InChIKeyVQPNNZNVCPLOCA-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.79
Rot. Bonds1

About [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium

[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium (PubChem CID 175632370) has the molecular formula C13H15BrFNOS and a molecular weight of 332.24 g/mol. Its IUPAC name is [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium
PubChem CID175632370
Molecular FormulaC13H15BrFNOS
Molecular Weight332.24 g/mol
Exact Mass331.00
IUPAC Name[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=C1CCc2cc(Br)cc(F)c21
InChIInChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3
InChIKeyVQPNNZNVCPLOCA-UHFFFAOYSA-N
XLogP3.79
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium (CID 175632370) is [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N=C1CCc2cc(Br)cc(F)c21.
What is the InChIKey of [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium?
The InChIKey is VQPNNZNVCPLOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOS/c1-13(2,3)18(17)16-11-5-4-8-6-9(14)7-10(15)12(8)11/h6-7H,4-5H2,1-3H3.
What are the key properties of [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium?
[(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium has a molecular weight of 332.24 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-7-fluoro-2,3-dihydroinden-1-ylidene)amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175632370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).