methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

C11H17F5O2S — CID 87340807

IUPACmethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H17F5O2S/c1-7(2)8(9(17)18-3)19-6-4-5-10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyLEIIAOGVPDHWJW-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.89
Rot. Bonds7

About methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate

methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (PubChem CID 87340807) has the molecular formula C11H17F5O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
PubChem CID87340807
Molecular FormulaC11H17F5O2S
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Namemethyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H17F5O2S/c1-7(2)8(9(17)18-3)19-6-4-5-10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyLEIIAOGVPDHWJW-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate (CID 87340807) is methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is COC(=O)C(SCCCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
The InChIKey is LEIIAOGVPDHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2S/c1-7(2)8(9(17)18-3)19-6-4-5-10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate?
methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate has a molecular weight of 308.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87340807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).