ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate

C9H17FO3S — CID 103090357

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

About ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate

ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate (PubChem CID 103090357) has the molecular formula C9H17FO3S and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate
PubChem CID103090357
Molecular FormulaC9H17FO3S
Molecular Weight224.30 g/mol
Exact Mass224.09
IUPAC Nameethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate
SMILESCCOC(=O)C(F)C(O)CCCSC
InChIInChI=1S/C9H17FO3S/c1-3-13-9(12)8(10)7(11)5-4-6-14-2/h7-8,11H,3-6H2,1-2H3
InChIKeyGPTPFKJAQBPJPO-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

ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
Ethyl 2,2-difluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 62398991
2-Fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 79366625
Ethyl 2-fluoro-3-hydroxy-5-methylsulfanylpentanoate
CID 79367299
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347
2,2-Difluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090353
2-Fluoro-3-hydroxy-6-methylsulfanylhexanoic acid
CID 103090356
Ethyl 2-fluoro-3-hydroxy-3-(thiolan-3-yl)propanoate
CID 107133588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate (CID 103090357) is ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate is CCOC(=O)C(F)C(O)CCCSC.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate?
The InChIKey is GPTPFKJAQBPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO3S/c1-3-13-9(12)8(10)7(11)5-4-6-14-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate?
ethyl 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate 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 2-fluoro-3-hydroxy-6-methylsulfanylhexanoate is sourced from PubChem (CID 103090357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).