ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate

C11H18O4S — CID 162497415

IUPACethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)SC(=O)C(C)(C)C
InChIInChI=1S/C11H18O4S/c1-6-15-8(12)7(2)9(13)16-10(14)11(3,4)5/h7H,6H2,1-5H3
InChIKeyUHTPAPDRZSHVPG-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.02
Rot. Bonds3

About ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate

ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate (PubChem CID 162497415) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate
PubChem CID162497415
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nameethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)C(=O)SC(=O)C(C)(C)C
InChIInChI=1S/C11H18O4S/c1-6-15-8(12)7(2)9(13)16-10(14)11(3,4)5/h7H,6H2,1-5H3
InChIKeyUHTPAPDRZSHVPG-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
potassium 3-ethoxy-2-methyl-3-oxopropanoate
CID 23679020
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
3,3-dimethylbutanoic acid;ethyl 2-methyl-3-oxobutanoate
CID 174948713
ethyl (2S)-2-aminopropanoate;molecular hydrogen
CID 145195719
ethyl 2,4-dimethyl-3-oxohexanoate
CID 165012883
1-O-ethyl 3-O-(2-ethylsulfanylethyl) 2-methylpropanedioate
CID 57313206

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate (CID 162497415) is ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate is CCOC(=O)C(C)C(=O)SC(=O)C(C)(C)C.
What is the InChIKey of ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate?
The InChIKey is UHTPAPDRZSHVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-6-15-8(12)7(2)9(13)16-10(14)11(3,4)5/h7H,6H2,1-5H3.
What are the key properties of ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate?
ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate has a molecular weight of 246.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 162497415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).