tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium

C9H15F3N2OS — CID 174220387

IUPACtert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(CCC#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3
InChIKeyIAEMXUWKBHIWLY-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium

tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium (PubChem CID 174220387) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium
PubChem CID174220387
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Nametert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(CCC#N)C(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3
InChIKeyIAEMXUWKBHIWLY-UHFFFAOYSA-N
XLogP2.27
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.27
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-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium (CID 174220387) is tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC(CCC#N)C(F)(F)F.
What is the InChIKey of tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium?
The InChIKey is IAEMXUWKBHIWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(2,3)16(15)14-7(5-4-6-13)9(10,11)12/h7,14H,4-5H2,1-3H3.
What are the key properties of tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium?
tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium has a molecular weight of 256.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4-cyano-1,1,1-trifluorobutan-2-yl)amino]-oxidosulfanium is sourced from PubChem (CID 174220387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).