ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate

C9H16F2O3S — CID 103090347

IUPACethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CCCSC
InChIInChI=1S/C9H16F2O3S/c1-3-14-8(13)9(10,11)7(12)5-4-6-15-2/h7,12H,3-6H2,1-2H3
InChIKeyLJNFNAUDZZCPGC-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.69
Rot. Bonds7

About ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate

ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate (PubChem CID 103090347) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
PubChem CID103090347
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CCCSC
InChIInChI=1S/C9H16F2O3S/c1-3-14-8(13)9(10,11)7(12)5-4-6-15-2/h7,12H,3-6H2,1-2H3
InChIKeyLJNFNAUDZZCPGC-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.69
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
Propan-2-yl 2-(3,3-difluoropropylsulfanyl)hexanoate
CID 87339894
Propan-2-yl 2-(5,5-difluoropentylsulfanyl)hexanoate
CID 87339991
Propan-2-yl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340042
Propan-2-yl 2-(4,4-difluorohexylsulfanyl)hexanoate
CID 87340208
Propan-2-yl 2-(3,3,3-trifluoropropylsulfanyl)hexanoate
CID 87340536
Propan-2-yl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87341225
Propan-2-yl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87342295
Propan-2-yl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342479
Propan-2-yl 2-(4,4-difluoropentylsulfanyl)hexanoate
CID 87342526
Propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate (CID 103090347) is ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate is CCOC(=O)C(F)(F)C(O)CCCSC.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate?
The InChIKey is LJNFNAUDZZCPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-3-14-8(13)9(10,11)7(12)5-4-6-15-2/h7,12H,3-6H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate?
ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate has a molecular weight of 242.29 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate is sourced from PubChem (CID 103090347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).