butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium

C9H14F3N3OS — CID 175955271

IUPACbutan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium
SMILESCCC(C)[S+]([O-])NCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h5-6,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyUOOGYYHNVWYQIK-UHFFFAOYSA-N
MW269.29 g/mol
LogP1.98
Rot. Bonds5

About butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium

butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium (PubChem CID 175955271) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium.

Molecular Properties

Compound Namebutan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium
PubChem CID175955271
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Namebutan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium
SMILESCCC(C)[S+]([O-])NCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h5-6,15H,3-4H2,1-2H3,(H,13,14)
InChIKeyUOOGYYHNVWYQIK-UHFFFAOYSA-N
XLogP1.98
TPSA63.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium?
The IUPAC name of butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium (CID 175955271) is butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium.
What is the SMILES notation for butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium?
The canonical SMILES for butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium is CCC(C)[S+]([O-])NCc1[nH]cnc1C(F)(F)F.
What is the InChIKey of butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium?
The InChIKey is UOOGYYHNVWYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h5-6,15H,3-4H2,1-2H3,(H,13,14).
What are the key properties of butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium?
butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium has a molecular weight of 269.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-oxido-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]sulfanium is sourced from PubChem (CID 175955271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).