tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium

C20H27NOS — CID 175570401

IUPACtert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium
SMILESCC(C)c1ccc(C(N[S+]([O-])C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27NOS/c1-15(2)16-11-13-18(14-12-16)19(17-9-7-6-8-10-17)21-23(22)20(3,4)5/h6-15,19,21H,1-5H3
InChIKeyVWULFBIBQXGFAS-UHFFFAOYSA-N
MW329.51 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium

tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium (PubChem CID 175570401) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium
PubChem CID175570401
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Nametert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium
SMILESCC(C)c1ccc(C(N[S+]([O-])C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27NOS/c1-15(2)16-11-13-18(14-12-16)19(17-9-7-6-8-10-17)21-23(22)20(3,4)5/h6-15,19,21H,1-5H3
InChIKeyVWULFBIBQXGFAS-UHFFFAOYSA-N
XLogP4.95
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.95
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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Related Compounds

tert-butyl-[[(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]amino]-oxidosulfanium
CID 174151665
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
chloromethane;cumene;ethane
CID 160847695
CID 174377533
CID 174377533
cumene;2-methylpropane
CID 90828344
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;ethane
CID 54306132
CID 160506105
CID 160506105
cumene;methanethiol
CID 170640582

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium (CID 175570401) is tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium is CC(C)c1ccc(C(N[S+]([O-])C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium?
The InChIKey is VWULFBIBQXGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS/c1-15(2)16-11-13-18(14-12-16)19(17-9-7-6-8-10-17)21-23(22)20(3,4)5/h6-15,19,21H,1-5H3.
What are the key properties of tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium?
tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium has a molecular weight of 329.51 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[phenyl-(4-propan-2-ylphenyl)methyl]amino]sulfanium is sourced from PubChem (CID 175570401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).