(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate

C13H15F3O3S — CID 139612421

IUPAC(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate
SMILESCCCC(=O)OC(Sc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-2-6-10(17)19-12(11(18)13(14,15)16)20-9-7-4-3-5-8-9/h3-5,7-8,11-12,18H,2,6H2,1H3
InChIKeyRWZAKSKSLXAHTE-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.37
Rot. Bonds6

About (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate

(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate (PubChem CID 139612421) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate
PubChem CID139612421
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate
SMILESCCCC(=O)OC(Sc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c1-2-6-10(17)19-12(11(18)13(14,15)16)20-9-7-4-3-5-8-9/h3-5,7-8,11-12,18H,2,6H2,1H3
InChIKeyRWZAKSKSLXAHTE-UHFFFAOYSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl Fluoro(phenylthio)acetate
CID 11148583
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
Ethyl 3,3,3-trifluoro-2-(phenylsulfanylmethyl)propanoate
CID 13834295
Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
Phenyl 1-(acetoxy)-3,3,3-trifluoropropyl sulfide
CID 14959284
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136

Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate?
The IUPAC name of (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate (CID 139612421) is (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate.
What is the SMILES notation for (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate?
The canonical SMILES for (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate is CCCC(=O)OC(Sc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate?
The InChIKey is RWZAKSKSLXAHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c1-2-6-10(17)19-12(11(18)13(14,15)16)20-9-7-4-3-5-8-9/h3-5,7-8,11-12,18H,2,6H2,1H3.
What are the key properties of (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate?
(3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate has a molecular weight of 308.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-hydroxy-1-phenylsulfanylpropyl) butanoate is sourced from PubChem (CID 139612421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).