diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate

C16H22O4S — CID 70068128

IUPACdiethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1ccccc1C(C)C)C(=O)OCC
InChIInChI=1S/C16H22O4S/c1-5-19-15(17)14(16(18)20-6-2)21-13-10-8-7-9-12(13)11(3)4/h7-11,14H,5-6H2,1-4H3
InChIKeyBAJDKXVKHBKNNC-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.40
Rot. Bonds7

About diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate

diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate (PubChem CID 70068128) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
PubChem CID70068128
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Namediethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate
SMILESCCOC(=O)C(Sc1ccccc1C(C)C)C(=O)OCC
InChIInChI=1S/C16H22O4S/c1-5-19-15(17)14(16(18)20-6-2)21-13-10-8-7-9-12(13)11(3)4/h7-11,14H,5-6H2,1-4H3
InChIKeyBAJDKXVKHBKNNC-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.40
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

diethyl 2-(2-propylphenyl)sulfanylpropanedioate
CID 70068030
diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate
CID 172689520
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
ethyl 2-[(2-propan-2-ylphenyl)methylamino]propanoate
CID 171060467
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl 2,3-dihydroxy-3-(2-methylsulfanylphenyl)propanoate
CID 171865642
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl 2-(2-methylphenyl)-2-methylsulfanylacetate
CID 12946319
ethyl 2-[2-(methylcarbamoyloxy)phenyl]sulfanylpropanoate
CID 3040431

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate (CID 70068128) is diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate is CCOC(=O)C(Sc1ccccc1C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The InChIKey is BAJDKXVKHBKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-5-19-15(17)14(16(18)20-6-2)21-13-10-8-7-9-12(13)11(3)4/h7-11,14H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate has a molecular weight of 310.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-propan-2-ylphenyl)sulfanylpropanedioate is sourced from PubChem (CID 70068128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).