tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium

C11H19F3N2OS — CID 175397420

IUPACtert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium
SMILESCC(C)(C(F)F)C(F)[C@H](C#N)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H19F3N2OS/c1-10(2,3)18(17)16-7(6-15)8(12)11(4,5)9(13)14/h7-9,16H,1-5H3/t7-,8?,18?/m0/s1
InChIKeyVXGRWZKVZNBANA-QEHHLIOKSA-N
MW284.35 g/mol
LogP2.56
Rot. Bonds5

About tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium (PubChem CID 175397420) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium
PubChem CID175397420
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Nametert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium
SMILESCC(C)(C(F)F)C(F)[C@H](C#N)N[S+]([O-])C(C)(C)C
InChIInChI=1S/C11H19F3N2OS/c1-10(2,3)18(17)16-7(6-15)8(12)11(4,5)9(13)14/h7-9,16H,1-5H3/t7-,8?,18?/m0/s1
InChIKeyVXGRWZKVZNBANA-QEHHLIOKSA-N
XLogP2.56
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.56
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-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium (CID 175397420) is tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium is CC(C)(C(F)F)C(F)[C@H](C#N)N[S+]([O-])C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium?
The InChIKey is VXGRWZKVZNBANA-QEHHLIOKSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-10(2,3)18(17)16-7(6-15)8(12)11(4,5)9(13)14/h7-9,16H,1-5H3/t7-,8?,18?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium has a molecular weight of 284.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1-cyano-2,4,4-trifluoro-3,3-dimethylbutyl]amino]-oxidosulfanium is sourced from PubChem (CID 175397420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).