diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate

C14H22O6S2 — CID 3029213

IUPACdiethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(CSC(C)=O)SC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6S2/c1-5-19-13(17)12(14(18)20-6-2)7-11(22-10(4)16)8-21-9(3)15/h11-12H,5-8H2,1-4H3
InChIKeyKNNQRJVHLHCCPW-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.05
Rot. Bonds9

About diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate

diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate (PubChem CID 3029213) has the molecular formula C14H22O6S2 and a molecular weight of 350.46 g/mol. Its IUPAC name is diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate
PubChem CID3029213
Molecular FormulaC14H22O6S2
Molecular Weight350.46 g/mol
Exact Mass350.09
IUPAC Namediethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(CSC(C)=O)SC(C)=O)C(=O)OCC
InChIInChI=1S/C14H22O6S2/c1-5-19-13(17)12(14(18)20-6-2)7-11(22-10(4)16)8-21-9(3)15/h11-12H,5-8H2,1-4H3
InChIKeyKNNQRJVHLHCCPW-UHFFFAOYSA-N
XLogP2.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate?
The IUPAC name of diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate (CID 3029213) is diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate is CCOC(=O)C(CC(CSC(C)=O)SC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate?
The InChIKey is KNNQRJVHLHCCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S2/c1-5-19-13(17)12(14(18)20-6-2)7-11(22-10(4)16)8-21-9(3)15/h11-12H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate?
diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate has a molecular weight of 350.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,3-bis(acetylsulfanyl)propyl]propanedioate is sourced from PubChem (CID 3029213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).