S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate

C37H64O6S6 — CID 167600522

IUPACS-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
SMILESCC(=O)SCCCC(CCCCCC(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O
InChIInChI=1S/C37H64O6S6/c1-30(38)44-24-10-18-36(19-11-25-45-31(2)39,20-12-26-46-32(3)40)16-8-7-9-17-37(21-13-27-47-33(4)41,22-14-28-48-34(5)42)23-15-29-49-35(6)43/h7-29H2,1-6H3
InChIKeyDAYANMJQFQFWGR-UHFFFAOYSA-N
MW797.31 g/mol
LogP11.27
Rot. Bonds30

About S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate

S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate (PubChem CID 167600522) has the molecular formula C37H64O6S6 and a molecular weight of 797.31 g/mol. Its IUPAC name is S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate.

Molecular Properties

Compound NameS-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
PubChem CID167600522
Molecular FormulaC37H64O6S6
Molecular Weight797.31 g/mol
Exact Mass796.30
IUPAC NameS-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
SMILESCC(=O)SCCCC(CCCCCC(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O
InChIInChI=1S/C37H64O6S6/c1-30(38)44-24-10-18-36(19-11-25-45-31(2)39,20-12-26-46-32(3)40)16-8-7-9-17-37(21-13-27-47-33(4)41,22-14-28-48-34(5)42)23-15-29-49-35(6)43/h7-29H2,1-6H3
InChIKeyDAYANMJQFQFWGR-UHFFFAOYSA-N
XLogP11.27
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
CID 102034172
S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
CID 167600523
S-heptadecyl ethanethioate
CID 540884
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-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-(10-cyanodecyl) ethanethioate
CID 538176
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
S-(4-methylpentyl) ethanethioate
CID 58676407
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
S-(2-iodoethyl) ethanethioate
CID 19083077
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417

Frequently Asked Questions

What is the IUPAC name of S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate?
The IUPAC name of S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate (CID 167600522) is S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate.
What is the SMILES notation for S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate?
The canonical SMILES for S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate is CC(=O)SCCCC(CCCCCC(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O.
What is the InChIKey of S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate?
The InChIKey is DAYANMJQFQFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O6S6/c1-30(38)44-24-10-18-36(19-11-25-45-31(2)39,20-12-26-46-32(3)40)16-8-7-9-17-37(21-13-27-47-33(4)41,22-14-28-48-34(5)42)23-15-29-49-35(6)43/h7-29H2,1-6H3.
What are the key properties of S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate?
S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate has a molecular weight of 797.31 g/mol, XLogP of 11.27, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate is sourced from PubChem (CID 167600522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).