S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate

C8H14O2S4 — CID 59080417

IUPACS-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
SMILESCC(=O)SCCSSCCSC(C)=O
InChIInChI=1S/C8H14O2S4/c1-7(9)11-3-5-13-14-6-4-12-8(2)10/h3-6H2,1-2H3
InChIKeyUIDUHHDZZGVYII-UHFFFAOYSA-N
MW270.47 g/mol
LogP2.93
Rot. Bonds7

About S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate

S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate (PubChem CID 59080417) has the molecular formula C8H14O2S4 and a molecular weight of 270.47 g/mol. Its IUPAC name is S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
PubChem CID59080417
Molecular FormulaC8H14O2S4
Molecular Weight270.47 g/mol
Exact Mass269.99
IUPAC NameS-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
SMILESCC(=O)SCCSSCCSC(C)=O
InChIInChI=1S/C8H14O2S4/c1-7(9)11-3-5-13-14-6-4-12-8(2)10/h3-6H2,1-2H3
InChIKeyUIDUHHDZZGVYII-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate?
The IUPAC name of S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate (CID 59080417) is S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate is CC(=O)SCCSSCCSC(C)=O.
What is the InChIKey of S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate?
The InChIKey is UIDUHHDZZGVYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S4/c1-7(9)11-3-5-13-14-6-4-12-8(2)10/h3-6H2,1-2H3.
What are the key properties of S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate?
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate has a molecular weight of 270.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate is sourced from PubChem (CID 59080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).