ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate

C15H19FO3S — CID 97158700

IUPACethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
SMILESCCOC(=O)C[C@@H](C)SCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3S/c1-3-19-15(18)10-11(2)20-9-8-14(17)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyAGWVAPHGCVWJHR-LLVKDONJSA-N
MW298.38 g/mol
LogP3.47
Rot. Bonds8

About ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate

ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate (PubChem CID 97158700) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
PubChem CID97158700
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Nameethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
SMILESCCOC(=O)C[C@@H](C)SCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H19FO3S/c1-3-19-15(18)10-11(2)20-9-8-14(17)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1
InChIKeyAGWVAPHGCVWJHR-LLVKDONJSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 3-octylsulfanylbutanoate
CID 101473802
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
ethyl 3-amino-4-(4-fluorophenyl)butanoate
CID 82351777
(1-amino-1-oxopropan-2-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 3466820
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl 2-[2-amino-1-(4-fluorophenyl)butyl]sulfanylacetate
CID 55014940
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate?
The IUPAC name of ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate (CID 97158700) is ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate.
What is the SMILES notation for ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate?
The canonical SMILES for ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate is CCOC(=O)C[C@@H](C)SCCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate?
The InChIKey is AGWVAPHGCVWJHR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-3-19-15(18)10-11(2)20-9-8-14(17)12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate?
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate has a molecular weight of 298.38 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate is sourced from PubChem (CID 97158700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).