2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate

C12H22O4S2 — CID 140916152

IUPAC2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate
SMILESCC(=O)CCCCOCCSSCCOC(C)=O
InChIInChI=1S/C12H22O4S2/c1-11(13)5-3-4-6-15-7-9-17-18-10-8-16-12(2)14/h3-10H2,1-2H3
InChIKeyNCUFWEKXDISNAQ-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.71
Rot. Bonds12

About 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate

2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate (PubChem CID 140916152) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate
PubChem CID140916152
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Name2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate
SMILESCC(=O)CCCCOCCSSCCOC(C)=O
InChIInChI=1S/C12H22O4S2/c1-11(13)5-3-4-6-15-7-9-17-18-10-8-16-12(2)14/h3-10H2,1-2H3
InChIKeyNCUFWEKXDISNAQ-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.71
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'}

Analyze 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-3-Mercaptohexyl pentanoate
CID 546093
Hexanedioic acid, 1,6-bis(2-mercaptoethyl) ester
CID 82442
Hexanedioic acid, 1-(2-mercaptoethyl) 6-methyl ester
CID 116943
5-Oxohexyl 2-fluoro-2-hydroxysulfanylacetate
CID 90956562
5-Oxohexyl 2-fluoro-2-sulfanylacetate
CID 123687242
[2,6-Bis(ethoxycarbothioylsulfanyl)-5-oxohexyl] acetate
CID 102080605
Diethyl 5,5'-dithiodivalerate
CID 102249353
Ethyl 2,6-bis(sulfanyl)hexanoate
CID 20232362
Hexyl 5-sulfanylpentanoate
CID 20448816
Hexyl 3-sulfanylpentanoate
CID 20548662
Bis(1-sulfanylethyl) hexanedioate
CID 20559886
5-Sulfanylhexyl pentanoate
CID 54113876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate (CID 140916152) is 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate is CC(=O)CCCCOCCSSCCOC(C)=O.
What is the InChIKey of 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate?
The InChIKey is NCUFWEKXDISNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-11(13)5-3-4-6-15-7-9-17-18-10-8-16-12(2)14/h3-10H2,1-2H3.
What are the key properties of 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate?
2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate has a molecular weight of 294.44 g/mol, XLogP of 2.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-oxohexoxy)ethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 140916152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).