diethyl 2-methylsulfanyl-2-phenylpropanedioate

C14H18O4S — CID 10517021

IUPACdiethyl 2-methylsulfanyl-2-phenylpropanedioate
SMILESCCOC(=O)C(SC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-4-17-12(15)14(19-3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyNKOYLJWCUSAUKL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.37
Rot. Bonds6

About diethyl 2-methylsulfanyl-2-phenylpropanedioate

diethyl 2-methylsulfanyl-2-phenylpropanedioate (PubChem CID 10517021) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is diethyl 2-methylsulfanyl-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-methylsulfanyl-2-phenylpropanedioate
PubChem CID10517021
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namediethyl 2-methylsulfanyl-2-phenylpropanedioate
SMILESCCOC(=O)C(SC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O4S/c1-4-17-12(15)14(19-3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3
InChIKeyNKOYLJWCUSAUKL-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-2-methylsulfanyl-3-oxo-2-pyridin-3-ylpropanoic acid
CID 70347165
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetate
CID 68744175
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylsulfanyl-2-phenylpropanedioate?
The IUPAC name of diethyl 2-methylsulfanyl-2-phenylpropanedioate (CID 10517021) is diethyl 2-methylsulfanyl-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-methylsulfanyl-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-methylsulfanyl-2-phenylpropanedioate is CCOC(=O)C(SC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-methylsulfanyl-2-phenylpropanedioate?
The InChIKey is NKOYLJWCUSAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-17-12(15)14(19-3,13(16)18-5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methylsulfanyl-2-phenylpropanedioate?
diethyl 2-methylsulfanyl-2-phenylpropanedioate has a molecular weight of 282.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylsulfanyl-2-phenylpropanedioate is sourced from PubChem (CID 10517021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).