tert-butyl 3-oxo-3-phenylsulfanylpropanoate

C13H16O3S — CID 12732828

IUPACtert-butyl 3-oxo-3-phenylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-13(2,3)16-11(14)9-12(15)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCMFYWRZDQOUQEY-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl 3-oxo-3-phenylsulfanylpropanoate

tert-butyl 3-oxo-3-phenylsulfanylpropanoate (PubChem CID 12732828) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-phenylsulfanylpropanoate
PubChem CID12732828
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nametert-butyl 3-oxo-3-phenylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)CC(=O)Sc1ccccc1
InChIInChI=1S/C13H16O3S/c1-13(2,3)16-11(14)9-12(15)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyCMFYWRZDQOUQEY-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11842914
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
S-phenyl 2-iodoethanethioate
CID 71368123
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
methyl phenylsulfanylformate
CID 10241190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3-phenylsulfanylpropanoate?
The IUPAC name of tert-butyl 3-oxo-3-phenylsulfanylpropanoate (CID 12732828) is tert-butyl 3-oxo-3-phenylsulfanylpropanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-phenylsulfanylpropanoate?
The canonical SMILES for tert-butyl 3-oxo-3-phenylsulfanylpropanoate is CC(C)(C)OC(=O)CC(=O)Sc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-3-phenylsulfanylpropanoate?
The InChIKey is CMFYWRZDQOUQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2,3)16-11(14)9-12(15)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-phenylsulfanylpropanoate?
tert-butyl 3-oxo-3-phenylsulfanylpropanoate has a molecular weight of 252.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-phenylsulfanylpropanoate is sourced from PubChem (CID 12732828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).