ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate

C9H16F2O3S — CID 116505035

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

About ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate

ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate (PubChem CID 116505035) has the molecular formula C9H16F2O3S and a molecular weight of 242.29 g/mol. Its IUPAC name is ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate
PubChem CID116505035
Molecular FormulaC9H16F2O3S
Molecular Weight242.29 g/mol
Exact Mass242.08
IUPAC Nameethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(F)C(O)CCSCC
InChIInChI=1S/C9H16F2O3S/c1-3-14-8(13)9(10,11)7(12)5-6-15-4-2/h7,12H,3-6H2,1-2H3
InChIKeyHFNWEHWWDRRQHQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate?
The IUPAC name of ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate (CID 116505035) is ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate is CCOC(=O)C(F)(F)C(O)CCSCC.
What is the InChIKey of ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate?
The InChIKey is HFNWEHWWDRRQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O3S/c1-3-14-8(13)9(10,11)7(12)5-6-15-4-2/h7,12H,3-6H2,1-2H3.
What are the key properties of ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate?
ethyl 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate 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 5-ethylsulfanyl-2,2-difluoro-3-hydroxypentanoate is sourced from PubChem (CID 116505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).