propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate

C11H18F4O2S — CID 87342383

IUPACpropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C11H18F4O2S/c1-3-6-17-9(16)8(2)18-7-4-5-11(14,15)10(12)13/h8,10H,3-7H2,1-2H3
InChIKeyOSKMHFNHPHZYCL-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.74
Rot. Bonds9

About propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate

propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate (PubChem CID 87342383) has the molecular formula C11H18F4O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Namepropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
PubChem CID87342383
Molecular FormulaC11H18F4O2S
Molecular Weight290.32 g/mol
Exact Mass290.10
IUPAC Namepropyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
SMILESCCCOC(=O)C(C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C11H18F4O2S/c1-3-6-17-9(16)8(2)18-7-4-5-11(14,15)10(12)13/h8,10H,3-7H2,1-2H3
InChIKeyOSKMHFNHPHZYCL-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.74
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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Related Compounds

butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87341696
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
CID 123235290
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
propan-2-yl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87341659
2-methylpropyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87340073
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032

Frequently Asked Questions

What is the IUPAC name of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The IUPAC name of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate (CID 87342383) is propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate.
What is the SMILES notation for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The canonical SMILES for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate is CCCOC(=O)C(C)SCCCC(F)(F)C(F)F.
What is the InChIKey of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The InChIKey is OSKMHFNHPHZYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F4O2S/c1-3-6-17-9(16)8(2)18-7-4-5-11(14,15)10(12)13/h8,10H,3-7H2,1-2H3.
What are the key properties of propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate has a molecular weight of 290.32 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87342383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).