3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide

C6H11F3N2OS — CID 103371422

IUPAC3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSCCO)C(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c7-6(8,9)4(5(10)11)3-13-2-1-12/h4,12H,1-3H2,(H3,10,11)
InChIKeyJGWWWLYZIPEXOD-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.83
Rot. Bonds5

About 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide

3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide (PubChem CID 103371422) has the molecular formula C6H11F3N2OS and a molecular weight of 216.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide
PubChem CID103371422
Molecular FormulaC6H11F3N2OS
Molecular Weight216.23 g/mol
Exact Mass216.05
IUPAC Name3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide
SMILES[H]/N=C(\N)C(CSCCO)C(F)(F)F
InChIInChI=1S/C6H11F3N2OS/c7-6(8,9)4(5(10)11)3-13-2-1-12/h4,12H,1-3H2,(H3,10,11)
InChIKeyJGWWWLYZIPEXOD-UHFFFAOYSA-N
XLogP0.83
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-(2-methylpropylsulfanylmethyl)propanimidamide
CID 103371411
2-(cyclopentylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371449
2-(cyclohexylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371425
3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanimidamide
CID 103371378
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
CID 103371379
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanimidamide
CID 103371399
3,3,3-trifluoro-2-(1-methoxypropan-2-yloxymethyl)propanimidamide
CID 103371059
2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370781
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
CID 103370978
3,3,3-trifluoro-2-(7H-purin-6-ylsulfanylmethyl)propanimidamide
CID 103371434
3,3,3-trifluoro-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]propanimidamide
CID 106836177
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanimidamide
CID 103371445

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide (CID 103371422) is 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide is [H]/N=C(\N)C(CSCCO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide?
The InChIKey is JGWWWLYZIPEXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3N2OS/c7-6(8,9)4(5(10)11)3-13-2-1-12/h4,12H,1-3H2,(H3,10,11).
What are the key properties of 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide?
3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide has a molecular weight of 216.23 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-hydroxyethylsulfanylmethyl)propanimidamide is sourced from PubChem (CID 103371422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).