2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C6H11F3N2OS — CID 103371306

IUPAC2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c1-2-13-3-4(5(10)11-12)6(7,8)9/h4,12H,2-3H2,1H3,(H2,10,11)
InChIKeyYLJVSEJDHSCEFJ-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.66
Rot. Bonds4

About 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103371306) has the molecular formula C6H11F3N2OS and a molecular weight of 216.23 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103371306
Molecular FormulaC6H11F3N2OS
Molecular Weight216.23 g/mol
Exact Mass216.05
IUPAC Name2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCCSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c1-2-13-3-4(5(10)11-12)6(7,8)9/h4,12H,2-3H2,1H3,(H2,10,11)
InChIKeyYLJVSEJDHSCEFJ-UHFFFAOYSA-N
XLogP1.66
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.66
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-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103371306) is 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is CCSCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is YLJVSEJDHSCEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2OS/c1-2-13-3-4(5(10)11-12)6(7,8)9/h4,12H,2-3H2,1H3,(H2,10,11).
What are the key properties of 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 216.23 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).