diethyl 2-acetylsulfanylhexanedioate

C12H20O5S — CID 15485390

IUPACdiethyl 2-acetylsulfanylhexanedioate
SMILESCCOC(=O)CCCC(SC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5S/c1-4-16-11(14)8-6-7-10(18-9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3
InChIKeyFGZQMSABPBBYLD-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.93
Rot. Bonds8

About diethyl 2-acetylsulfanylhexanedioate

diethyl 2-acetylsulfanylhexanedioate (PubChem CID 15485390) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is diethyl 2-acetylsulfanylhexanedioate.

Molecular Properties

Compound Namediethyl 2-acetylsulfanylhexanedioate
PubChem CID15485390
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Namediethyl 2-acetylsulfanylhexanedioate
SMILESCCOC(=O)CCCC(SC(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5S/c1-4-16-11(14)8-6-7-10(18-9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3
InChIKeyFGZQMSABPBBYLD-UHFFFAOYSA-N
XLogP1.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetylsulfanylhexanedioate?
The IUPAC name of diethyl 2-acetylsulfanylhexanedioate (CID 15485390) is diethyl 2-acetylsulfanylhexanedioate.
What is the SMILES notation for diethyl 2-acetylsulfanylhexanedioate?
The canonical SMILES for diethyl 2-acetylsulfanylhexanedioate is CCOC(=O)CCCC(SC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetylsulfanylhexanedioate?
The InChIKey is FGZQMSABPBBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-4-16-11(14)8-6-7-10(18-9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3.
What are the key properties of diethyl 2-acetylsulfanylhexanedioate?
diethyl 2-acetylsulfanylhexanedioate has a molecular weight of 276.35 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylsulfanylhexanedioate is sourced from PubChem (CID 15485390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).