tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate

C16H22O3S — CID 157332433

IUPACtert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC=O)CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(18)11-13(9-10-17)12-20-14-7-5-4-6-8-14/h4-8,10,13H,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyPPOQMUFJUMAERM-ZDUSSCGKSA-N
MW294.42 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate

tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate (PubChem CID 157332433) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
PubChem CID157332433
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nametert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate
SMILESCC(C)(C)OC(=O)C[C@H](CC=O)CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(18)11-13(9-10-17)12-20-14-7-5-4-6-8-14/h4-8,10,13H,9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyPPOQMUFJUMAERM-ZDUSSCGKSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl N-[(E,2R)-6-methoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 166937887
tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 71527412

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate?
The IUPAC name of tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate (CID 157332433) is tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate.
What is the SMILES notation for tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate?
The canonical SMILES for tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate is CC(C)(C)OC(=O)C[C@H](CC=O)CSc1ccccc1.
What is the InChIKey of tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate?
The InChIKey is PPOQMUFJUMAERM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22O3S/c1-16(2,3)19-15(18)11-13(9-10-17)12-20-14-7-5-4-6-8-14/h4-8,10,13H,9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate?
tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate has a molecular weight of 294.42 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-oxo-3-(phenylsulfanylmethyl)pentanoate is sourced from PubChem (CID 157332433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).