N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide

C12H16F3NO4S — CID 122453717

IUPACN-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide
SMILESCC(=O)/C(F)=C\N(C(C)=S)[C@@H]1O[C@@](CO)(CF)C(O)[C@@H]1F
InChIInChI=1S/C12H16F3NO4S/c1-6(18)8(14)3-16(7(2)21)11-9(15)10(19)12(4-13,5-17)20-11/h3,9-11,17,19H,4-5H2,1-2H3/b8-3+/t9-,10?,11+,12+/m0/s1
InChIKeyDMMBNZVTDBDXSG-NRLNUMDTSA-N
MW327.32 g/mol
LogP0.79
Rot. Bonds5

About N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide

N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide (PubChem CID 122453717) has the molecular formula C12H16F3NO4S and a molecular weight of 327.32 g/mol. Its IUPAC name is N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide.

Molecular Properties

Compound NameN-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide
PubChem CID122453717
Molecular FormulaC12H16F3NO4S
Molecular Weight327.32 g/mol
Exact Mass327.08
IUPAC NameN-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide
SMILESCC(=O)/C(F)=C\N(C(C)=S)[C@@H]1O[C@@](CO)(CF)C(O)[C@@H]1F
InChIInChI=1S/C12H16F3NO4S/c1-6(18)8(14)3-16(7(2)21)11-9(15)10(19)12(4-13,5-17)20-11/h3,9-11,17,19H,4-5H2,1-2H3/b8-3+/t9-,10?,11+,12+/m0/s1
InChIKeyDMMBNZVTDBDXSG-NRLNUMDTSA-N
XLogP0.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide?
The IUPAC name of N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide (CID 122453717) is N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide.
What is the SMILES notation for N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide?
The canonical SMILES for N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide is CC(=O)/C(F)=C\N(C(C)=S)[C@@H]1O[C@@](CO)(CF)C(O)[C@@H]1F.
What is the InChIKey of N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide?
The InChIKey is DMMBNZVTDBDXSG-NRLNUMDTSA-N. The full InChI is InChI=1S/C12H16F3NO4S/c1-6(18)8(14)3-16(7(2)21)11-9(15)10(19)12(4-13,5-17)20-11/h3,9-11,17,19H,4-5H2,1-2H3/b8-3+/t9-,10?,11+,12+/m0/s1.
What are the key properties of N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide?
N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide has a molecular weight of 327.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[(E)-2-fluoro-3-oxobut-1-enyl]ethanethioamide is sourced from PubChem (CID 122453717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).