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

C11H18F4O2S — CID 87339793

IUPACmethyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C11H18F4O2S/c1-7(2)8(9(16)17-3)18-6-4-5-11(14,15)10(12)13/h7-8,10H,4-6H2,1-3H3
InChIKeyWLMMWBTWSSNMCT-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.60
Rot. Bonds8

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

methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (PubChem CID 87339793) has the molecular formula C11H18F4O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
PubChem CID87339793
Molecular FormulaC11H18F4O2S
Molecular Weight290.32 g/mol
Exact Mass290.10
IUPAC Namemethyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCOC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C11H18F4O2S/c1-7(2)8(9(16)17-3)18-6-4-5-11(14,15)10(12)13/h7-8,10H,4-6H2,1-3H3
InChIKeyWLMMWBTWSSNMCT-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.60
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-tetrafluoropentylsulfanyl)butanoate?
The IUPAC name of methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (CID 87339793) is methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate is COC(=O)C(SCCCC(F)(F)C(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The InChIKey is WLMMWBTWSSNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O2S/c1-7(2)8(9(16)17-3)18-6-4-5-11(14,15)10(12)13/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate has a molecular weight of 290.32 g/mol, XLogP of 3.60, 8 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-tetrafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87339793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).