tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium

C13H16FNOS — CID 174157399

IUPACtert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=C1CCc2c(F)cccc21
InChIInChI=1S/C13H16FNOS/c1-13(2,3)17(16)15-12-8-7-9-10(12)5-4-6-11(9)14/h4-6H,7-8H2,1-3H3
InChIKeyRNNAJPZTBAMUGI-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium

tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium (PubChem CID 174157399) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium
PubChem CID174157399
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Nametert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=C1CCc2c(F)cccc21
InChIInChI=1S/C13H16FNOS/c1-13(2,3)17(16)15-12-8-7-9-10(12)5-4-6-11(9)14/h4-6H,7-8H2,1-3H3
InChIKeyRNNAJPZTBAMUGI-UHFFFAOYSA-N
XLogP3.02
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.02
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 tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium (CID 174157399) is tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=C1CCc2c(F)cccc21.
What is the InChIKey of tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium?
The InChIKey is RNNAJPZTBAMUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-13(2,3)17(16)15-12-8-7-9-10(12)5-4-6-11(9)14/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium?
tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium has a molecular weight of 253.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-fluoro-2,3-dihydroinden-1-ylidene)amino]-oxidosulfanium is sourced from PubChem (CID 174157399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).