diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate

C16H19NO4S — CID 15320669

IUPACdiethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC#N)Sc1ccccc1
InChIInChI=1S/C16H19NO4S/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)22-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3
InChIKeyFUCXFQIXBVVGIJ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.80
Rot. Bonds8

About diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate

diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate (PubChem CID 15320669) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate
PubChem CID15320669
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Namediethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC#N)Sc1ccccc1
InChIInChI=1S/C16H19NO4S/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)22-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3
InChIKeyFUCXFQIXBVVGIJ-UHFFFAOYSA-N
XLogP2.80
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Diethyl ethyl(phenylthio)malonate
CID 3016383
trans-dimethyl (2S,4R)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 10063689
dimethyl 2-[(E)-5-oxo-5-phenylsulfanylpent-2-enyl]propanedioate
CID 25191288
Dimethyl 3-cyano-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376302
Dimethyl 2-(1-phenylsulfanylethyl)propanedioate
CID 134860151
diethyl 2-[(E)-4-(dimethyl-lambda4-sulfanylidene)but-2-enyl]-2-phenylsulfanylpropanedioate
CID 134877206
ethyl (E)-2-cyano-2-methyl-5-phenylsulfanylpent-4-enoate
CID 134900588
cis-dimethyl (2S,4S)-2-cyano-4-phenylsulfanylcyclobutane-1,1-dicarboxylate
CID 134918639
cis-methyl (1S,2R)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919059
trans-methyl (1S,2S)-1-cyano-2-phenylsulfanylcyclobutane-1-carboxylate
CID 134919060

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate?
The IUPAC name of diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate (CID 15320669) is diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(CC#N)Sc1ccccc1.
What is the InChIKey of diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate?
The InChIKey is FUCXFQIXBVVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-3-20-15(18)14(16(19)21-4-2)13(10-11-17)22-12-8-6-5-7-9-12/h5-9,13-14H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate?
diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate has a molecular weight of 321.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyano-1-phenylsulfanylethyl)propanedioate is sourced from PubChem (CID 15320669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).