S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate

C12H22O4S2 — CID 59345691

IUPACS-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOCCOCCCSC(C)=O
InChIInChI=1S/C12H22O4S2/c1-11(13)17-9-3-5-15-7-8-16-6-4-10-18-12(2)14/h3-10H2,1-2H3
InChIKeyARYWMGGAACWIEO-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.36
Rot. Bonds11

About S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate

S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate (PubChem CID 59345691) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
PubChem CID59345691
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC NameS-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOCCOCCCSC(C)=O
InChIInChI=1S/C12H22O4S2/c1-11(13)17-9-3-5-15-7-8-16-6-4-10-18-12(2)14/h3-10H2,1-2H3
InChIKeyARYWMGGAACWIEO-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
CID 167662693
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 100910542
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638
S-[6-[[5-(6-acetylsulfanylhexylsulfanyl)-2-[4,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]hexyl] ethanethioate
CID 102184686
2-[2-[2-[[2-[4,5-bis(6-acetylsulfanylhexylsulfanyl)-1,3-dithiol-2-ylidene]-5-[2-[2-(2-oxidoethoxy)ethoxy]ethylsulfanyl]-1,3-dithiol-4-yl]sulfanyl]ethoxy]ethoxy]ethanolate
CID 102184685
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate?
The IUPAC name of S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate (CID 59345691) is S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate?
The canonical SMILES for S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate is CC(=O)SCCCOCCOCCCSC(C)=O.
What is the InChIKey of S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate?
The InChIKey is ARYWMGGAACWIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-11(13)17-9-3-5-15-7-8-16-6-4-10-18-12(2)14/h3-10H2,1-2H3.
What are the key properties of S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate?
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate has a molecular weight of 294.44 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate is sourced from PubChem (CID 59345691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).