tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium

C15H20N2OS — CID 175058656

IUPACtert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)14-10-16-9-12-7-5-6-8-13(12)14/h5-11,17H,1-4H3/t11-,19?/m0/s1
InChIKeyZKNCPTTWVMMSGH-IFGYVTRGSA-N
MW276.40 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium (PubChem CID 175058656) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium
PubChem CID175058656
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Nametert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)c1cncc2ccccc12
InChIInChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)14-10-16-9-12-7-5-6-8-13(12)14/h5-11,17H,1-4H3/t11-,19?/m0/s1
InChIKeyZKNCPTTWVMMSGH-IFGYVTRGSA-N
XLogP3.35
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium (CID 175058656) is tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium is C[C@H](N[S+]([O-])C(C)(C)C)c1cncc2ccccc12.
What is the InChIKey of tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium?
The InChIKey is ZKNCPTTWVMMSGH-IFGYVTRGSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)14-10-16-9-12-7-5-6-8-13(12)14/h5-11,17H,1-4H3/t11-,19?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium has a molecular weight of 276.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175058656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).