tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium

C9H12F3N3OS — CID 174006735

IUPACtert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14)
InChIKeyDSFQPXCHNKOWMF-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium

tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium (PubChem CID 174006735) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
PubChem CID174006735
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Nametert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14)
InChIKeyDSFQPXCHNKOWMF-UHFFFAOYSA-N
XLogP2.31
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium (CID 174006735) is tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium is CC(C)(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F.
What is the InChIKey of tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The InChIKey is DSFQPXCHNKOWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-8(2,3)17(16)15-4-6-7(9(10,11)12)14-5-13-6/h4-5H,1-3H3,(H,13,14).
What are the key properties of tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium has a molecular weight of 267.28 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium is sourced from PubChem (CID 174006735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).