S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate

C13H11F5O2S — CID 72546471

IUPACS-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
SMILESCC(=O)CC(C(=O)Sc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F5O2S/c1-8(19)7-10(12(14,15)13(16,17)18)11(20)21-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyNVQGWDNBFIXVPI-UHFFFAOYSA-N
MW326.29 g/mol
LogP4.10
Rot. Bonds5

About S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate

S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate (PubChem CID 72546471) has the molecular formula C13H11F5O2S and a molecular weight of 326.29 g/mol. Its IUPAC name is S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate.

Molecular Properties

Compound NameS-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
PubChem CID72546471
Molecular FormulaC13H11F5O2S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC NameS-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
SMILESCC(=O)CC(C(=O)Sc1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F5O2S/c1-8(19)7-10(12(14,15)13(16,17)18)11(20)21-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyNVQGWDNBFIXVPI-UHFFFAOYSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanethioate
CID 101245675
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
S-phenyl (2S)-3,3,3-trifluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]propanethioate
CID 101245677
4,4,4-tris(phenylsulfanyl)-3-(trifluoromethyl)butanoic acid
CID 88768344
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
(3R)-4,4,5,5,5-pentafluoro-3-hydroxy-1-phenylpentan-1-one
CID 53255086
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The IUPAC name of S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate (CID 72546471) is S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate.
What is the SMILES notation for S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The canonical SMILES for S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate is CC(=O)CC(C(=O)Sc1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
The InChIKey is NVQGWDNBFIXVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O2S/c1-8(19)7-10(12(14,15)13(16,17)18)11(20)21-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate?
S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate has a molecular weight of 326.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate is sourced from PubChem (CID 72546471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).