S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate

C22H40O6S2 — CID 134216560

IUPACS-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOC(C)OCC1CCC(COC(C)OCCCSC(C)=O)CC1
InChIInChI=1S/C22H40O6S2/c1-17(23)29-13-5-11-25-19(3)27-15-21-7-9-22(10-8-21)16-28-20(4)26-12-6-14-30-18(2)24/h19-22H,5-16H2,1-4H3
InChIKeyOTTZJSGCLVPLPK-UHFFFAOYSA-N
MW464.69 g/mol
LogP4.89
Rot. Bonds16

About S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate

S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate (PubChem CID 134216560) has the molecular formula C22H40O6S2 and a molecular weight of 464.69 g/mol. Its IUPAC name is S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate
PubChem CID134216560
Molecular FormulaC22H40O6S2
Molecular Weight464.69 g/mol
Exact Mass464.23
IUPAC NameS-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOC(C)OCC1CCC(COC(C)OCCCSC(C)=O)CC1
InChIInChI=1S/C22H40O6S2/c1-17(23)29-13-5-11-25-19(3)27-15-21-7-9-22(10-8-21)16-28-20(4)26-12-6-14-30-18(2)24/h19-22H,5-16H2,1-4H3
InChIKeyOTTZJSGCLVPLPK-UHFFFAOYSA-N
XLogP4.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.69
LogP ≤ 54.89
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-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate?
The IUPAC name of S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate (CID 134216560) is S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate.
What is the SMILES notation for S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate?
The canonical SMILES for S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate is CC(=O)SCCCOC(C)OCC1CCC(COC(C)OCCCSC(C)=O)CC1.
What is the InChIKey of S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate?
The InChIKey is OTTZJSGCLVPLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O6S2/c1-17(23)29-13-5-11-25-19(3)27-15-21-7-9-22(10-8-21)16-28-20(4)26-12-6-14-30-18(2)24/h19-22H,5-16H2,1-4H3.
What are the key properties of S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate?
S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate has a molecular weight of 464.69 g/mol, XLogP of 4.89, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[1-[[4-[1-(3-acetylsulfanylpropoxy)ethoxymethyl]cyclohexyl]methoxy]ethoxy]propyl] ethanethioate is sourced from PubChem (CID 134216560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).