S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate

C10H18FNO3S — CID 59907750

IUPACS-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate
SMILESCCC(=O)NCCSC(=O)C[C@@H](O)CCF
InChIInChI=1S/C10H18FNO3S/c1-2-9(14)12-5-6-16-10(15)7-8(13)3-4-11/h8,13H,2-7H2,1H3,(H,12,14)/t8-/m0/s1
InChIKeyCRAXXLSOTHORID-QMMMGPOBSA-N
MW251.32 g/mol
LogP0.88
Rot. Bonds8

About S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate

S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate (PubChem CID 59907750) has the molecular formula C10H18FNO3S and a molecular weight of 251.32 g/mol. Its IUPAC name is S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate.

Molecular Properties

Compound NameS-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate
PubChem CID59907750
Molecular FormulaC10H18FNO3S
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC NameS-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate
SMILESCCC(=O)NCCSC(=O)C[C@@H](O)CCF
InChIInChI=1S/C10H18FNO3S/c1-2-9(14)12-5-6-16-10(15)7-8(13)3-4-11/h8,13H,2-7H2,1H3,(H,12,14)/t8-/m0/s1
InChIKeyCRAXXLSOTHORID-QMMMGPOBSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 50.88
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)-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
S-(2-acetamidoethyl) 5-fluoro-3-hydroxypentanethioate
CID 59912141
3S-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152780
3R-Hydroxybutyryl-S-N-acetyl cysteamine
CID 40152781
3S-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603542
3R-Hydroxyhexanoyl-S-N-acetyl cysteamine
CID 56603548
2-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methylpropanamide
CID 109928360

Frequently Asked Questions

What is the IUPAC name of S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate?
The IUPAC name of S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate (CID 59907750) is S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate.
What is the SMILES notation for S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate?
The canonical SMILES for S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate is CCC(=O)NCCSC(=O)C[C@@H](O)CCF.
What is the InChIKey of S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate?
The InChIKey is CRAXXLSOTHORID-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18FNO3S/c1-2-9(14)12-5-6-16-10(15)7-8(13)3-4-11/h8,13H,2-7H2,1H3,(H,12,14)/t8-/m0/s1.
What are the key properties of S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate?
S-[2-(propanoylamino)ethyl] (3S)-5-fluoro-3-hydroxypentanethioate has a molecular weight of 251.32 g/mol, XLogP of 0.88, 8 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)-5-fluoro-3-hydroxypentanethioate is sourced from PubChem (CID 59907750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).