S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate

C43H76O14S6 — CID 167662693

IUPACS-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOCC(COCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O
InChIInChI=1S/C43H76O14S6/c1-36(44)58-22-8-16-52-30-42(31-53-17-9-23-59-37(2)45,32-54-18-10-24-60-38(3)46)28-50-14-7-15-51-29-43(33-55-19-11-25-61-39(4)47,34-56-20-12-26-62-40(5)48)35-57-21-13-27-63-41(6)49/h7-35H2,1-6H3
InChIKeyDPUFMTOWALGVRZ-UHFFFAOYSA-N
MW1009.47 g/mol
LogP7.50
Rot. Bonds44

About S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate

S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate (PubChem CID 167662693) has the molecular formula C43H76O14S6 and a molecular weight of 1009.47 g/mol. Its IUPAC name is S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
PubChem CID167662693
Molecular FormulaC43H76O14S6
Molecular Weight1009.47 g/mol
Exact Mass1008.36
IUPAC NameS-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
SMILESCC(=O)SCCCOCC(COCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O
InChIInChI=1S/C43H76O14S6/c1-36(44)58-22-8-16-52-30-42(31-53-17-9-23-59-37(2)45,32-54-18-10-24-60-38(3)46)28-50-14-7-15-51-29-43(33-55-19-11-25-61-39(4)47,34-56-20-12-26-62-40(5)48)35-57-21-13-27-63-41(6)49/h7-35H2,1-6H3
InChIKeyDPUFMTOWALGVRZ-UHFFFAOYSA-N
XLogP7.50
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.47
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate with MolForge

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Related Compounds

S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
CID 159236189
CID 159236189
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
CID 57178189
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
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906

Frequently Asked Questions

What is the IUPAC name of S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate?
The IUPAC name of 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) is S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate.
What is the SMILES notation for S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate?
The canonical SMILES for S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate is CC(=O)SCCCOCC(COCCCOCC(COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O)(COCCCSC(C)=O)COCCCSC(C)=O.
What is the InChIKey of S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate?
The InChIKey is DPUFMTOWALGVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76O14S6/c1-36(44)58-22-8-16-52-30-42(31-53-17-9-23-59-37(2)45,32-54-18-10-24-60-38(3)46)28-50-14-7-15-51-29-43(33-55-19-11-25-61-39(4)47,34-56-20-12-26-62-40(5)48)35-57-21-13-27-63-41(6)49/h7-35H2,1-6H3.
What are the key properties of S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate?
S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate has a molecular weight of 1009.47 g/mol, XLogP of 7.50, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate is sourced from PubChem (CID 167662693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).