(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate

C11H12O3S — CID 134907613

IUPAC(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate
SMILESCSC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(12)14-10(11(13)15-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyGYGVBLVKODBRTP-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.18
Rot. Bonds3

About (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate

(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate (PubChem CID 134907613) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate
PubChem CID134907613
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate
SMILESCSC(=O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C11H12O3S/c1-8(12)14-10(11(13)15-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKeyGYGVBLVKODBRTP-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.18
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 3-phenylglycidate
CID 8469
Methoxyphenylacetic acid
CID 107202
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
Benzyl caprate
CID 562246
METHYL beta-PHENYLGLYCIDATE
CID 86834
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Benzoic acid, acetylmethyl ester
CID 23137
Benzyl nonanoate
CID 80960
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
1-(Chloroformyl)benzyl acetate
CID 97698

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate?
The IUPAC name of (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate (CID 134907613) is (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate.
What is the SMILES notation for (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate?
The canonical SMILES for (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate is CSC(=O)C(OC(C)=O)c1ccccc1.
What is the InChIKey of (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate?
The InChIKey is GYGVBLVKODBRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-8(12)14-10(11(13)15-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3.
What are the key properties of (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate?
(2-methylsulfanyl-2-oxo-1-phenylethyl) acetate has a molecular weight of 224.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-2-oxo-1-phenylethyl) acetate is sourced from PubChem (CID 134907613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).