tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium

C10H13F3N2O2S — CID 174006717

IUPACtert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium
SMILESCc1nc(C=N[S+]([O-])C(C)(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O2S/c1-6-15-7(8(17-6)10(11,12)13)5-14-18(16)9(2,3)4/h5H,1-4H3
InChIKeyLLZDRVKAZIDFLI-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium

tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium (PubChem CID 174006717) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium
PubChem CID174006717
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Nametert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium
SMILESCc1nc(C=N[S+]([O-])C(C)(C)C)c(C(F)(F)F)o1
InChIInChI=1S/C10H13F3N2O2S/c1-6-15-7(8(17-6)10(11,12)13)5-14-18(16)9(2,3)4/h5H,1-4H3
InChIKeyLLZDRVKAZIDFLI-UHFFFAOYSA-N
XLogP2.88
TPSA61.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium (CID 174006717) is tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium is Cc1nc(C=N[S+]([O-])C(C)(C)C)c(C(F)(F)F)o1.
What is the InChIKey of tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium?
The InChIKey is LLZDRVKAZIDFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6-15-7(8(17-6)10(11,12)13)5-14-18(16)9(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium?
tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium has a molecular weight of 282.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]methylideneamino]-oxidosulfanium is sourced from PubChem (CID 174006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).