tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium

C14H30N2OS — CID 175501234

IUPACtert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)C1(C)CN(C(C)(C)C)C1
InChIInChI=1S/C14H30N2OS/c1-11(15-18(17)13(5,6)7)14(8)9-16(10-14)12(2,3)4/h11,15H,9-10H2,1-8H3/t11-,18?/m0/s1
InChIKeyNPOFCCOCTCNNGA-FAQQKDIKSA-N
MW274.47 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium (PubChem CID 175501234) has the molecular formula C14H30N2OS and a molecular weight of 274.47 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium
PubChem CID175501234
Molecular FormulaC14H30N2OS
Molecular Weight274.47 g/mol
Exact Mass274.21
IUPAC Nametert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium
SMILESC[C@H](N[S+]([O-])C(C)(C)C)C1(C)CN(C(C)(C)C)C1
InChIInChI=1S/C14H30N2OS/c1-11(15-18(17)13(5,6)7)14(8)9-16(10-14)12(2,3)4/h11,15H,9-10H2,1-8H3/t11-,18?/m0/s1
InChIKeyNPOFCCOCTCNNGA-FAQQKDIKSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 52.55
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-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium (CID 175501234) is tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium is C[C@H](N[S+]([O-])C(C)(C)C)C1(C)CN(C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium?
The InChIKey is NPOFCCOCTCNNGA-FAQQKDIKSA-N. The full InChI is InChI=1S/C14H30N2OS/c1-11(15-18(17)13(5,6)7)14(8)9-16(10-14)12(2,3)4/h11,15H,9-10H2,1-8H3/t11-,18?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium has a molecular weight of 274.47 g/mol, XLogP of 2.55, 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-(1-tert-butyl-3-methylazetidin-3-yl)ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175501234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).