(1-oxo-1-phenylsulfanylbutan-2-yl) acetate

C12H14O3S — CID 13327293

IUPAC(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
SMILESCCC(OC(C)=O)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-3-11(15-9(2)13)12(14)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyAWFGCFSEPZAPQL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.65
Rot. Bonds4

About (1-oxo-1-phenylsulfanylbutan-2-yl) acetate

(1-oxo-1-phenylsulfanylbutan-2-yl) acetate (PubChem CID 13327293) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (1-oxo-1-phenylsulfanylbutan-2-yl) acetate.

Molecular Properties

Compound Name(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
PubChem CID13327293
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
SMILESCCC(OC(C)=O)C(=O)Sc1ccccc1
InChIInChI=1S/C12H14O3S/c1-3-11(15-9(2)13)12(14)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3
InChIKeyAWFGCFSEPZAPQL-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.65
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

S-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
2-acetyloxybutanoic acid
CID 13327294
(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylsulfanylbutan-2-yl) acetate?
The IUPAC name of (1-oxo-1-phenylsulfanylbutan-2-yl) acetate (CID 13327293) is (1-oxo-1-phenylsulfanylbutan-2-yl) acetate.
What is the SMILES notation for (1-oxo-1-phenylsulfanylbutan-2-yl) acetate?
The canonical SMILES for (1-oxo-1-phenylsulfanylbutan-2-yl) acetate is CCC(OC(C)=O)C(=O)Sc1ccccc1.
What is the InChIKey of (1-oxo-1-phenylsulfanylbutan-2-yl) acetate?
The InChIKey is AWFGCFSEPZAPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-3-11(15-9(2)13)12(14)16-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3.
What are the key properties of (1-oxo-1-phenylsulfanylbutan-2-yl) acetate?
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate has a molecular weight of 238.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylsulfanylbutan-2-yl) acetate is sourced from PubChem (CID 13327293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).