methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate

C15H20O3S — CID 71813058

IUPACmethyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
SMILESCC[C@H](CC(=O)OC)CC(=O)SCc1ccccc1
InChIInChI=1S/C15H20O3S/c1-3-12(9-14(16)18-2)10-15(17)19-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3/t12-/m1/s1
InChIKeyALYVKSUCHCDUQD-GFCCVEGCSA-N
MW280.39 g/mol
LogP3.43
Rot. Bonds7

About methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate

methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate (PubChem CID 71813058) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
PubChem CID71813058
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate
SMILESCC[C@H](CC(=O)OC)CC(=O)SCc1ccccc1
InChIInChI=1S/C15H20O3S/c1-3-12(9-14(16)18-2)10-15(17)19-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3/t12-/m1/s1
InChIKeyALYVKSUCHCDUQD-GFCCVEGCSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
methyl 4-(benzylsulfanylmethyl)hexanoate
CID 57000248
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
methyl 3-(benzylamino)butanoate
CID 13416927
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 2-amino-4-benzylsulfanyl-4-oxobutanoate;methyl 2-amino-4-tert-butylsulfanyl-4-oxobutanoate;methyl 2-amino-4-ethylsulfanyl-4-oxobutanoate;methyl 2-amino-4-methylsulfanyl-4-oxobutanoate;methyl 2-amino-4-oxo-4-propan-2-ylsulfanylbutanoate
CID 158357981

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate?
The IUPAC name of methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate (CID 71813058) is methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate.
What is the SMILES notation for methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate?
The canonical SMILES for methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate is CC[C@H](CC(=O)OC)CC(=O)SCc1ccccc1.
What is the InChIKey of methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate?
The InChIKey is ALYVKSUCHCDUQD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20O3S/c1-3-12(9-14(16)18-2)10-15(17)19-11-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate?
methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate has a molecular weight of 280.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-benzylsulfanyl-3-ethyl-5-oxopentanoate is sourced from PubChem (CID 71813058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).