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

C12H20F4O2S — CID 87341696

IUPACbutyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
SMILESCCCCOC(=O)C(C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C12H20F4O2S/c1-3-4-7-18-10(17)9(2)19-8-5-6-12(15,16)11(13)14/h9,11H,3-8H2,1-2H3
InChIKeyDYASIDMLIUPHEX-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.13
Rot. Bonds10

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

butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate (PubChem CID 87341696) has the molecular formula C12H20F4O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate.

Molecular Properties

Compound Namebutyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
PubChem CID87341696
Molecular FormulaC12H20F4O2S
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Namebutyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
SMILESCCCCOC(=O)C(C)SCCCC(F)(F)C(F)F
InChIInChI=1S/C12H20F4O2S/c1-3-4-7-18-10(17)9(2)19-8-5-6-12(15,16)11(13)14/h9,11H,3-8H2,1-2H3
InChIKeyDYASIDMLIUPHEX-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.13
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

propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate
CID 87342383
propyl 2-(6,6-difluoroheptylsulfanyl)propanoate
CID 87341127
propyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)acetate
CID 123235290
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
propyl 2-(5-fluoropentylsulfanyl)propanoate
CID 87342265
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propan-2-yl 2-(4,4-difluoroheptylsulfanyl)propanoate
CID 87339943
butyl 4-methyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)pentanoate
CID 87340032
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The IUPAC name of butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate (CID 87341696) is butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate.
What is the SMILES notation for butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The canonical SMILES for butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate is CCCCOC(=O)C(C)SCCCC(F)(F)C(F)F.
What is the InChIKey of butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
The InChIKey is DYASIDMLIUPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F4O2S/c1-3-4-7-18-10(17)9(2)19-8-5-6-12(15,16)11(13)14/h9,11H,3-8H2,1-2H3.
What are the key properties of butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate?
butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate has a molecular weight of 304.35 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4,4,5,5-tetrafluoropentylsulfanyl)propanoate is sourced from PubChem (CID 87341696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).