S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate

C20H36O6S2 — CID 134216558

IUPACS-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOC(C)OCC1CCC(COC(C)OCCSC(C)=O)CC1
InChIInChI=1S/C20H36O6S2/c1-15(21)27-11-9-23-17(3)25-13-19-5-7-20(8-6-19)14-26-18(4)24-10-12-28-16(2)22/h17-20H,5-14H2,1-4H3
InChIKeyZTRCXHKWNWOJMR-UHFFFAOYSA-N
MW436.64 g/mol
LogP4.11
Rot. Bonds14

About S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate

S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate (PubChem CID 134216558) has the molecular formula C20H36O6S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate
PubChem CID134216558
Molecular FormulaC20H36O6S2
Molecular Weight436.64 g/mol
Exact Mass436.20
IUPAC NameS-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOC(C)OCC1CCC(COC(C)OCCSC(C)=O)CC1
InChIInChI=1S/C20H36O6S2/c1-15(21)27-11-9-23-17(3)25-13-19-5-7-20(8-6-19)14-26-18(4)24-10-12-28-16(2)22/h17-20H,5-14H2,1-4H3
InChIKeyZTRCXHKWNWOJMR-UHFFFAOYSA-N
XLogP4.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate (CID 134216558) is S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate is CC(=O)SCCOC(C)OCC1CCC(COC(C)OCCSC(C)=O)CC1.
What is the InChIKey of S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate?
The InChIKey is ZTRCXHKWNWOJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6S2/c1-15(21)27-11-9-23-17(3)25-13-19-5-7-20(8-6-19)14-26-18(4)24-10-12-28-16(2)22/h17-20H,5-14H2,1-4H3.
What are the key properties of S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate?
S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 436.64 g/mol, XLogP of 4.11, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[1-[[4-[1-(2-acetylsulfanylethoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 134216558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).