ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate

C10H13F5O3S — CID 101355877

IUPACethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate
SMILESCCOC(=O)CC(C(=O)SCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O3S/c1-3-18-7(16)5-6(8(17)19-4-2)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3
InChIKeyDQQBRDUTZCSJTF-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.03
Rot. Bonds6

About ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate

ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate (PubChem CID 101355877) has the molecular formula C10H13F5O3S and a molecular weight of 308.27 g/mol. Its IUPAC name is ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate
PubChem CID101355877
Molecular FormulaC10H13F5O3S
Molecular Weight308.27 g/mol
Exact Mass308.05
IUPAC Nameethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate
SMILESCCOC(=O)CC(C(=O)SCC)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F5O3S/c1-3-18-7(16)5-6(8(17)19-4-2)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3
InChIKeyDQQBRDUTZCSJTF-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3,3,4,4,5,5,5-heptafluoro-2-(2-methylsulfanyl-2-oxoethyl)pentanoate
CID 20510803
Ethyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339695
2-Methylpropyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339781
2-Methylpropyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339806
2-Methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339840
Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
Butyl 3-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)butanoate
CID 87339881
2-Methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339889
2-Methylpropyl 2-(4,4-difluorohexylsulfanyl)pentanoate
CID 87339902
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87339910
Ethyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87339981
Butyl 3-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)butanoate
CID 87339993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate?
The IUPAC name of ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate (CID 101355877) is ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate.
What is the SMILES notation for ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate?
The canonical SMILES for ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate is CCOC(=O)CC(C(=O)SCC)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate?
The InChIKey is DQQBRDUTZCSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5O3S/c1-3-18-7(16)5-6(8(17)19-4-2)9(11,12)10(13,14)15/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate?
ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate has a molecular weight of 308.27 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanylcarbonyl-4,4,5,5,5-pentafluoropentanoate is sourced from PubChem (CID 101355877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).