methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

C12H20F4O2S — CID 87339841

IUPACmethyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C12H20F4O2S/c1-8(2)7-9(10(17)18-3)19-6-4-5-12(15,16)11(13)14/h8-9,11H,4-7H2,1-3H3
InChIKeyRXVQGVLNZDUUSK-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.99
Rot. Bonds9

About methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate

methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (PubChem CID 87339841) has the molecular formula C12H20F4O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
PubChem CID87339841
Molecular FormulaC12H20F4O2S
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Namemethyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
SMILESCOC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C12H20F4O2S/c1-8(2)7-9(10(17)18-3)19-6-4-5-12(15,16)11(13)14/h8-9,11H,4-7H2,1-3H3
InChIKeyRXVQGVLNZDUUSK-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.99
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 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate (CID 87339841) is methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is COC(=O)C(CC(C)C)SCCCC(F)(F)C(F)F.
What is the InChIKey of methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
The InChIKey is RXVQGVLNZDUUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O2S/c1-8(2)7-9(10(17)18-3)19-6-4-5-12(15,16)11(13)14/h8-9,11H,4-7H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate?
methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate has a molecular weight of 304.35 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate is sourced from PubChem (CID 87339841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).