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

C14H24F4O2S — CID 87341215

IUPACbutyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C14H24F4O2S/c1-4-5-8-20-12(19)11(10(2)3)21-9-6-7-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3
InChIKeySZIDNRLYELFOQD-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.77
Rot. Bonds11

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

butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (PubChem CID 87341215) has the molecular formula C14H24F4O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
PubChem CID87341215
Molecular FormulaC14H24F4O2S
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Namebutyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
SMILESCCCCOC(=O)C(SCCCC(F)(F)C(F)F)C(C)C
InChIInChI=1S/C14H24F4O2S/c1-4-5-8-20-12(19)11(10(2)3)21-9-6-7-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3
InChIKeySZIDNRLYELFOQD-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.77
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 butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The IUPAC name of butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate (CID 87341215) is butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate.
What is the SMILES notation for butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The canonical SMILES for butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate is CCCCOC(=O)C(SCCCC(F)(F)C(F)F)C(C)C.
What is the InChIKey of butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
The InChIKey is SZIDNRLYELFOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F4O2S/c1-4-5-8-20-12(19)11(10(2)3)21-9-6-7-14(17,18)13(15)16/h10-11,13H,4-9H2,1-3H3.
What are the key properties of butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate?
butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate has a molecular weight of 332.40 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate is sourced from PubChem (CID 87341215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).