3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide

C7H13F3N2O2S — CID 103371372

IUPAC3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide
SMILESCC(CO)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N2O2S/c1-4(2-13)15-3-5(6(11)12-14)7(8,9)10/h4-5,13-14H,2-3H2,1H3,(H2,11,12)
InChIKeyYJOVDHLTVDPUSG-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.03
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide (PubChem CID 103371372) has the molecular formula C7H13F3N2O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide
PubChem CID103371372
Molecular FormulaC7H13F3N2O2S
Molecular Weight246.25 g/mol
Exact Mass246.06
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide
SMILESCC(CO)SCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H13F3N2O2S/c1-4(2-13)15-3-5(6(11)12-14)7(8,9)10/h4-5,13-14H,2-3H2,1H3,(H2,11,12)
InChIKeyYJOVDHLTVDPUSG-UHFFFAOYSA-N
XLogP1.03
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.03
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-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide (CID 103371372) is 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide is CC(CO)SCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide?
The InChIKey is YJOVDHLTVDPUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O2S/c1-4(2-13)15-3-5(6(11)12-14)7(8,9)10/h4-5,13-14H,2-3H2,1H3,(H2,11,12).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide has a molecular weight of 246.25 g/mol, XLogP of 1.03, 5 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-(1-hydroxypropan-2-ylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).