2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C8H15F3N2OS — CID 103371305

IUPAC2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13)
InChIKeyZOEUFDICHXCUES-UHFFFAOYSA-N
MW244.28 g/mol
LogP2.44
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103371305) has the molecular formula C8H15F3N2OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103371305
Molecular FormulaC8H15F3N2OS
Molecular Weight244.28 g/mol
Exact Mass244.09
IUPAC Name2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCC(C)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2OS/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13)
InChIKeyZOEUFDICHXCUES-UHFFFAOYSA-N
XLogP2.44
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103371305) is 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCC(C)SCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is ZOEUFDICHXCUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2OS/c1-3-5(2)15-4-6(7(12)13-14)8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 244.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103371305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).