diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate

C13H24O4S — CID 14743002

IUPACdiethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate
SMILESCCCC(CCSC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O4S/c1-5-8-13(9-10-18-4,11(14)16-6-2)12(15)17-7-3/h5-10H2,1-4H3
InChIKeyAEGJGJKRPBQPOG-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.65
Rot. Bonds9

About diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate

diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate (PubChem CID 14743002) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate
PubChem CID14743002
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namediethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate
SMILESCCCC(CCSC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O4S/c1-5-8-13(9-10-18-4,11(14)16-6-2)12(15)17-7-3/h5-10H2,1-4H3
InChIKeyAEGJGJKRPBQPOG-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.65
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-bis(2-(methylthio)ethyl)malonate
CID 382344
Diethyl 2-(3-(methylthio)propyl)malonate
CID 22116415
Diethyl 3,4-bisacetylthiobutane-1,1-dicarboxylate
CID 3029213
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628322
2-Ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628327
2-Ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628328
diethyl dihydro-2,2(3H)-thiophenedicarboxylate
CID 12624304
Diethyl 2-(2-acetylsulfanylpropanoyl)propanedioate
CID 13490603
Ethyl 2-acetyl-5-methylsulfanyl-3-oxopentanoate
CID 20070569
Diethyl 2-[2,3-bis(sulfanyl)propyl]-2-(3-sulfanylpropyl)propanedioate
CID 54138551
Dimethyl 2,2-dimethyl-3-methylsulfanylcyclopropane-1,1-dicarboxylate
CID 54458145

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate (CID 14743002) is diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate is CCCC(CCSC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate?
The InChIKey is AEGJGJKRPBQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-8-13(9-10-18-4,11(14)16-6-2)12(15)17-7-3/h5-10H2,1-4H3.
What are the key properties of diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate?
diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate has a molecular weight of 276.40 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylsulfanylethyl)-2-propylpropanedioate is sourced from PubChem (CID 14743002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).