tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium

C14H23NO2S — CID 175583059

IUPACtert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium
SMILESCCOc1cccc(C(C)N[S+]([O-])C(C)(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-6-17-13-9-7-8-12(10-13)11(2)15-18(16)14(3,4)5/h7-11,15H,6H2,1-5H3
InChIKeyPNJMNUVFMJJUEV-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium

tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium (PubChem CID 175583059) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium
PubChem CID175583059
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nametert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium
SMILESCCOc1cccc(C(C)N[S+]([O-])C(C)(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-6-17-13-9-7-8-12(10-13)11(2)15-18(16)14(3,4)5/h7-11,15H,6H2,1-5H3
InChIKeyPNJMNUVFMJJUEV-UHFFFAOYSA-N
XLogP3.20
TPSA44.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 94813101
N-[(1R)-1-(3-ethoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536135
N-[1-(3-ethoxyphenyl)ethyl]butan-2-amine
CID 115705702
1-[3-(3-ethoxyphenoxy)phenyl]-N-methylethanamine
CID 79167201
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653
(1S)-1-(3-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 94424615
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
1-(3-ethoxyphenyl)-2,2-dimethylbutan-1-ol
CID 115827634
1-(dichloromethyl)-3-ethoxybenzene
CID 54222929
[1-(3-ethoxyphenyl)-4,4-dimethylpentyl]hydrazine
CID 105191999
3-[1-(3-ethoxyphenyl)ethyl]-1,1-diethylurea
CID 60600590
(2S)-N-[(1S)-1-(3-ethoxyphenyl)ethyl]-2-(methylamino)propanamide
CID 125458965

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium (CID 175583059) is tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium is CCOc1cccc(C(C)N[S+]([O-])C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium?
The InChIKey is PNJMNUVFMJJUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-6-17-13-9-7-8-12(10-13)11(2)15-18(16)14(3,4)5/h7-11,15H,6H2,1-5H3.
What are the key properties of tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium?
tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium has a molecular weight of 269.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(3-ethoxyphenyl)ethylamino]-oxidosulfanium is sourced from PubChem (CID 175583059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).