S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate

C9H16FNO3S — CID 59907762

IUPACS-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
SMILESCCC(=O)NCCSC(=O)C[C@H](O)CF
InChIInChI=1S/C9H16FNO3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
InChIKeyPDXNJIVVFITAOG-ZETCQYMHSA-N
MW237.30 g/mol
LogP0.49
Rot. Bonds7

About S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate

S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate (PubChem CID 59907762) has the molecular formula C9H16FNO3S and a molecular weight of 237.30 g/mol. Its IUPAC name is S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
PubChem CID59907762
Molecular FormulaC9H16FNO3S
Molecular Weight237.30 g/mol
Exact Mass237.08
IUPAC NameS-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
SMILESCCC(=O)NCCSC(=O)C[C@H](O)CF
InChIInChI=1S/C9H16FNO3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6H2,1H3,(H,11,13)/t7-/m0/s1
InChIKeyPDXNJIVVFITAOG-ZETCQYMHSA-N
XLogP0.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 14083652
(2R,3S)-S-(2-Acetamidoethyl) 3-hydroxy-2-methylpentanethioate
CID 44427130
S-[2-(propanoylamino)ethyl] (3R)-5-fluoro-3-hydroxypentanethioate
CID 59907680
S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate
CID 59907750
S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate
CID 59907794
S-[2-(propanoylamino)ethyl] 5-fluoro-3-hydroxypentanethioate
CID 59907809
S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
CID 59912141
2-fluoro-3-hydroxy-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)butanamide
CID 88867261
(2S)-2-[(1R)-1-hydroxyethyl]thiomorpholin-3-one
CID 10702128
3S-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152780
3R-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152781
3S-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603542

Frequently Asked Questions

What is the IUPAC name of S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate?
The IUPAC name of S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate (CID 59907762) is S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate.
What is the SMILES notation for S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate?
The canonical SMILES for S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate is CCC(=O)NCCSC(=O)C[C@H](O)CF.
What is the InChIKey of S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate?
The InChIKey is PDXNJIVVFITAOG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16FNO3S/c1-2-8(13)11-3-4-15-9(14)5-7(12)6-10/h7,12H,2-6H2,1H3,(H,11,13)/t7-/m0/s1.
What are the key properties of S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate?
S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate has a molecular weight of 237.30 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate is sourced from PubChem (CID 59907762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).