S-phenyl 2-methyl-3-oxopentanethioate

C12H14O2S — CID 11481460

IUPACS-phenyl 2-methyl-3-oxopentanethioate
SMILESCCC(=O)C(C)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZWGMGKPANUJNKL-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.92
Rot. Bonds4

About S-phenyl 2-methyl-3-oxopentanethioate

S-phenyl 2-methyl-3-oxopentanethioate (PubChem CID 11481460) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-phenyl 2-methyl-3-oxopentanethioate.

Molecular Properties

Compound NameS-phenyl 2-methyl-3-oxopentanethioate
PubChem CID11481460
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC NameS-phenyl 2-methyl-3-oxopentanethioate
SMILESCCC(=O)C(C)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O2S/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyZWGMGKPANUJNKL-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 71407903
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S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
CID 102470628
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171
5-phenylsulfanylhexan-3-one
CID 11275800
S-phenyl 4-oxo-2-(1,1,2,2,2-pentafluoroethyl)pentanethioate
CID 72546471
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-methyl-3-oxopentanethioate?
The IUPAC name of S-phenyl 2-methyl-3-oxopentanethioate (CID 11481460) is S-phenyl 2-methyl-3-oxopentanethioate.
What is the SMILES notation for S-phenyl 2-methyl-3-oxopentanethioate?
The canonical SMILES for S-phenyl 2-methyl-3-oxopentanethioate is CCC(=O)C(C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-methyl-3-oxopentanethioate?
The InChIKey is ZWGMGKPANUJNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-3-11(13)9(2)12(14)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of S-phenyl 2-methyl-3-oxopentanethioate?
S-phenyl 2-methyl-3-oxopentanethioate has a molecular weight of 222.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-methyl-3-oxopentanethioate is sourced from PubChem (CID 11481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).