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

C18H26O4S — CID 172689520

IUPACdiethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate
SMILESCCOC(=O)C(CC)(Sc1ccccc1C(C)C)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-6-18(16(19)21-7-2,17(20)22-8-3)23-15-12-10-9-11-14(15)13(4)5/h9-13H,6-8H2,1-5H3
InChIKeyBMGZJSALOAWPDL-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.18
Rot. Bonds8

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

diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate (PubChem CID 172689520) has the molecular formula C18H26O4S and a molecular weight of 338.47 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate
PubChem CID172689520
Molecular FormulaC18H26O4S
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namediethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate
SMILESCCOC(=O)C(CC)(Sc1ccccc1C(C)C)C(=O)OCC
InChIInChI=1S/C18H26O4S/c1-6-18(16(19)21-7-2,17(20)22-8-3)23-15-12-10-9-11-14(15)13(4)5/h9-13H,6-8H2,1-5H3
InChIKeyBMGZJSALOAWPDL-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.18
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-propan-2-ylphenyl)sulfanylpropanedioate
CID 70068128
ethyl (3S)-3-amino-3-[2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171231427
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
ethyl 2-ethyl-2-hydroxy-3-(2-methylphenyl)butanoate
CID 79298581
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
1-O-ethyl 3-O-(2-propan-2-ylphenyl) 2-ethylpropanedioate
CID 66887203
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
CID 24749832
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate (CID 172689520) is diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate is CCOC(=O)C(CC)(Sc1ccccc1C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
The InChIKey is BMGZJSALOAWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S/c1-6-18(16(19)21-7-2,17(20)22-8-3)23-15-12-10-9-11-14(15)13(4)5/h9-13H,6-8H2,1-5H3.
What are the key properties of diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate?
diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate has a molecular weight of 338.47 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(2-propan-2-ylphenyl)sulfanylpropanedioate is sourced from PubChem (CID 172689520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).