S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate

C9H16FNO3S — CID 59912141

IUPACS-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
SMILESCC(=O)NCCSC(=O)CC(O)CCF
InChIInChI=1S/C9H16FNO3S/c1-7(12)11-4-5-15-9(14)6-8(13)2-3-10/h8,13H,2-6H2,1H3,(H,11,12)
InChIKeyBFOQMSYNFNOCJU-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.49
Rot. Bonds7

About S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate

S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate (PubChem CID 59912141) has the molecular formula C9H16FNO3S and a molecular weight of 237.30 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
PubChem CID59912141
Molecular FormulaC9H16FNO3S
Molecular Weight237.30 g/mol
Exact Mass237.08
IUPAC NameS-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
SMILESCC(=O)NCCSC(=O)CC(O)CCF
InChIInChI=1S/C9H16FNO3S/c1-7(12)11-4-5-15-9(14)6-8(13)2-3-10/h8,13H,2-6H2,1H3,(H,11,12)
InChIKeyBFOQMSYNFNOCJU-UHFFFAOYSA-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] (3S)-4-fluoro-3-hydroxybutanethioate
CID 59907762
S-[2-(propanoylamino)ethyl] (2R,3R)-5-fluoro-3-hydroxy-2-methylpentanethioate
CID 59907794
S-[2-(propanoylamino)ethyl] 5-fluoro-3-hydroxypentanethioate
CID 59907809
3S-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152780
3R-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152781
3S-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603542
3S-Hydroxyoctanoyl-S-N-acetyl cysteamine
CID 56603543
3R-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603548

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate?
The IUPAC name of S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate (CID 59912141) is S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate is CC(=O)NCCSC(=O)CC(O)CCF.
What is the InChIKey of S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate?
The InChIKey is BFOQMSYNFNOCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3S/c1-7(12)11-4-5-15-9(14)6-8(13)2-3-10/h8,13H,2-6H2,1H3,(H,11,12).
What are the key properties of S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate?
S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate 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-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate is sourced from PubChem (CID 59912141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).