tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium

C15H23NOS — CID 175444020

IUPACtert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H23NOS/c1-11(16-18(17)15(2,3)4)13-9-8-12-6-5-7-14(12)10-13/h8-11,16H,5-7H2,1-4H3
InChIKeyWWOPOBAQJZOUMN-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium

tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium (PubChem CID 175444020) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium
PubChem CID175444020
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Nametert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H23NOS/c1-11(16-18(17)15(2,3)4)13-9-8-12-6-5-7-14(12)10-13/h8-11,16H,5-7H2,1-4H3
InChIKeyWWOPOBAQJZOUMN-UHFFFAOYSA-N
XLogP3.29
TPSA35.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.29
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 tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium (CID 175444020) is tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1ccc2c(c1)CCC2.
What is the InChIKey of tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium?
The InChIKey is WWOPOBAQJZOUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11(16-18(17)15(2,3)4)13-9-8-12-6-5-7-14(12)10-13/h8-11,16H,5-7H2,1-4H3.
What are the key properties of tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium?
tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium has a molecular weight of 265.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2,3-dihydro-1H-inden-5-yl)ethylamino]-oxidosulfanium is sourced from PubChem (CID 175444020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).