ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate

C9H17FO3S — CID 116505045

IUPACethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)C(O)CCSCC
InChIInChI=1S/C9H17FO3S/c1-3-13-9(12)8(10)7(11)5-6-14-4-2/h7-8,11H,3-6H2,1-2H3
InChIKeyADVQBCSTHDJDIK-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.39
Rot. Bonds7

About ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate

ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate (PubChem CID 116505045) has the molecular formula C9H17FO3S and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
PubChem CID116505045
Molecular FormulaC9H17FO3S
Molecular Weight224.30 g/mol
Exact Mass224.09
IUPAC Nameethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)C(O)CCSCC
InChIInChI=1S/C9H17FO3S/c1-3-13-9(12)8(10)7(11)5-6-14-4-2/h7-8,11H,3-6H2,1-2H3
InChIKeyADVQBCSTHDJDIK-UHFFFAOYSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
Propan-2-yl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87339807
Propan-2-yl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87341524
Propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
Propan-2-yl 2-(4-fluorobutylsulfanyl)pentanoate
CID 87341867
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate?
The IUPAC name of ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate (CID 116505045) is ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate is CCOC(=O)C(F)C(O)CCSCC.
What is the InChIKey of ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate?
The InChIKey is ADVQBCSTHDJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3S/c1-3-13-9(12)8(10)7(11)5-6-14-4-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate?
ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate has a molecular weight of 224.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate is sourced from PubChem (CID 116505045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).