3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide

C8H15F3N2O2S — CID 103371360

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide
SMILESCC(CO)CSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-5(2-14)3-16-4-6(7(12)13-15)8(9,10)11/h5-6,14-15H,2-4H2,1H3,(H2,12,13)
InChIKeyZGBWCLSEVNNRNZ-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.27
Rot. Bonds6

About 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide (PubChem CID 103371360) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide
PubChem CID103371360
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide
SMILESCC(CO)CSCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-5(2-14)3-16-4-6(7(12)13-15)8(9,10)11/h5-6,14-15H,2-4H2,1H3,(H2,12,13)
InChIKeyZGBWCLSEVNNRNZ-UHFFFAOYSA-N
XLogP1.27
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide (CID 103371360) is 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide is CC(CO)CSCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide?
The InChIKey is ZGBWCLSEVNNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-5(2-14)3-16-4-6(7(12)13-15)8(9,10)11/h5-6,14-15H,2-4H2,1H3,(H2,12,13).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide has a molecular weight of 260.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]propanimidamide is sourced from PubChem (CID 103371360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).