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

C14H24F4O2S — CID 87339889

IUPAC2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C14H24F4O2S/c1-9(2)8-20-12(19)11(10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3
InChIKeyVBALZOMMSSYJPZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.62
Rot. Bonds10

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

2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (PubChem CID 87339889) has the molecular formula C14H24F4O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
PubChem CID87339889
Molecular FormulaC14H24F4O2S
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCC(C)COC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C14H24F4O2S/c1-9(2)8-20-12(19)11(10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3
InChIKeyVBALZOMMSSYJPZ-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.62
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 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The IUPAC name of 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (CID 87339889) is 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.
What is the SMILES notation for 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The canonical SMILES for 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate is CC(C)COC(=O)C(SCCCC(F)(F)C(F)F)C(C)C.
What is the InChIKey of 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The InChIKey is VBALZOMMSSYJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4O2S/c1-9(2)8-20-12(19)11(10(3)4)21-7-5-6-14(17,18)13(15)16/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate has a molecular weight of 332.40 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87339889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).