methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate

C11H17F5O2S — CID 87341536

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

About methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate

methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate (PubChem CID 87341536) has the molecular formula C11H17F5O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
PubChem CID87341536
Molecular FormulaC11H17F5O2S
Molecular Weight308.31 g/mol
Exact Mass308.09
IUPAC Namemethyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H17F5O2S/c1-7(2)6-8(9(17)18-3)19-5-4-10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3
InChIKeyGATYSYGBTZITQC-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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate (CID 87341536) is methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
The InChIKey is GATYSYGBTZITQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F5O2S/c1-7(2)6-8(9(17)18-3)19-5-4-10(12,13)11(14,15)16/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate?
methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate 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 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate is sourced from PubChem (CID 87341536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).