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

C9H12F3N3OS — CID 175955459

IUPACbutan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
SMILESCCC(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyHXEPCTOPIBZWDN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.31
Rot. Bonds4

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

butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium (PubChem CID 175955459) has the molecular formula C9H12F3N3OS and a molecular weight of 267.28 g/mol. Its IUPAC name is butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium.

Molecular Properties

Compound Namebutan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
PubChem CID175955459
Molecular FormulaC9H12F3N3OS
Molecular Weight267.28 g/mol
Exact Mass267.07
IUPAC Namebutan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium
SMILESCCC(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H12F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyHXEPCTOPIBZWDN-UHFFFAOYSA-N
XLogP2.31
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The IUPAC name of butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium (CID 175955459) is butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium.
What is the SMILES notation for butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The canonical SMILES for butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium is CCC(C)[S+]([O-])N=Cc1nc[nH]c1C(F)(F)F.
What is the InChIKey of butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
The InChIKey is HXEPCTOPIBZWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS/c1-3-6(2)17(16)15-4-7-8(9(10,11)12)14-5-13-7/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium?
butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium has a molecular weight of 267.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-oxido-[[5-(trifluoromethyl)-1H-imidazol-4-yl]methylideneamino]sulfanium is sourced from PubChem (CID 175955459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).