diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate

C12H20O4S2 — CID 59993623

IUPACdiethyl 2-ethanethioylsulfanyl-4-methylpentanedioate
SMILESCCOC(=O)C(C)CC(SC(C)=S)C(=O)OCC
InChIInChI=1S/C12H20O4S2/c1-5-15-11(13)8(3)7-10(18-9(4)17)12(14)16-6-2/h8,10H,5-7H2,1-4H3
InChIKeyQKFNNZBSDVFKKG-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.59
Rot. Bonds7

About diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate

diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate (PubChem CID 59993623) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate.

Molecular Properties

Compound Namediethyl 2-ethanethioylsulfanyl-4-methylpentanedioate
PubChem CID59993623
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namediethyl 2-ethanethioylsulfanyl-4-methylpentanedioate
SMILESCCOC(=O)C(C)CC(SC(C)=S)C(=O)OCC
InChIInChI=1S/C12H20O4S2/c1-5-15-11(13)8(3)7-10(18-9(4)17)12(14)16-6-2/h8,10H,5-7H2,1-4H3
InChIKeyQKFNNZBSDVFKKG-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate?
The IUPAC name of diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate (CID 59993623) is diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate.
What is the SMILES notation for diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate?
The canonical SMILES for diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate is CCOC(=O)C(C)CC(SC(C)=S)C(=O)OCC.
What is the InChIKey of diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate?
The InChIKey is QKFNNZBSDVFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-5-15-11(13)8(3)7-10(18-9(4)17)12(14)16-6-2/h8,10H,5-7H2,1-4H3.
What are the key properties of diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate?
diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate has a molecular weight of 292.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethanethioylsulfanyl-4-methylpentanedioate is sourced from PubChem (CID 59993623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).