S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate

C39H64O8S6 — CID 167600523

IUPACS-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
SMILESCC(=O)SCCCC(CCCSC(C)=O)(CCCSC(C)=O)C(=O)CCCCCC(=O)C(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O
InChIInChI=1S/C39H64O8S6/c1-30(40)48-24-10-18-38(19-11-25-49-31(2)41,20-12-26-50-32(3)42)36(46)16-8-7-9-17-37(47)39(21-13-27-51-33(4)43,22-14-28-52-34(5)44)23-15-29-53-35(6)45/h7-29H2,1-6H3
InChIKeyCTVPGKZOHPWLSJ-UHFFFAOYSA-N
MW853.33 g/mol
LogP10.41
Rot. Bonds32

About S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate

S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate (PubChem CID 167600523) has the molecular formula C39H64O8S6 and a molecular weight of 853.33 g/mol. Its IUPAC name is S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate.

Molecular Properties

Compound NameS-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
PubChem CID167600523
Molecular FormulaC39H64O8S6
Molecular Weight853.33 g/mol
Exact Mass852.29
IUPAC NameS-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate
SMILESCC(=O)SCCCC(CCCSC(C)=O)(CCCSC(C)=O)C(=O)CCCCCC(=O)C(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O
InChIInChI=1S/C39H64O8S6/c1-30(40)48-24-10-18-38(19-11-25-49-31(2)41,20-12-26-50-32(3)42)36(46)16-8-7-9-17-37(47)39(21-13-27-51-33(4)43,22-14-28-52-34(5)44)23-15-29-53-35(6)45/h7-29H2,1-6H3
InChIKeyCTVPGKZOHPWLSJ-UHFFFAOYSA-N
XLogP10.41
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.33
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate with MolForge

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Related Compounds

S-[13-acetylsulfanyl-4,4,10,10-tetrakis(3-acetylsulfanylpropyl)tridecyl] ethanethioate
CID 167600522
S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione
CID 167568027
S-heptadecyl ethanethioate
CID 540884
ethyl 11-acetylsulfanylundecanoate
CID 122387380
S-(5-oxohept-6-enyl) ethanethioate
CID 139751819
S-[10,10-bis(hydroxymethyl)-11-sulfanylundecyl] ethanethioate
CID 102034172
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-(11-oxo-11-piperidin-1-ylundecyl) ethanethioate
CID 21328924
S-(10-cyanodecyl) ethanethioate
CID 538176
S-(3-trimethylsilylpropyl) ethanethioate
CID 58554711
S-(4-methylpentyl) ethanethioate
CID 58676407

Frequently Asked Questions

What is the IUPAC name of S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate?
The IUPAC name of S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate (CID 167600523) is S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate.
What is the SMILES notation for S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate?
The canonical SMILES for S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate is CC(=O)SCCCC(CCCSC(C)=O)(CCCSC(C)=O)C(=O)CCCCCC(=O)C(CCCSC(C)=O)(CCCSC(C)=O)CCCSC(C)=O.
What is the InChIKey of S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate?
The InChIKey is CTVPGKZOHPWLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O8S6/c1-30(40)48-24-10-18-38(19-11-25-49-31(2)41,20-12-26-50-32(3)42)36(46)16-8-7-9-17-37(47)39(21-13-27-51-33(4)43,22-14-28-52-34(5)44)23-15-29-53-35(6)45/h7-29H2,1-6H3.
What are the key properties of S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate?
S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate has a molecular weight of 853.33 g/mol, XLogP of 10.41, 32 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[15-acetylsulfanyl-4,4,12,12-tetrakis(3-acetylsulfanylpropyl)-5,11-dioxopentadecyl] ethanethioate is sourced from PubChem (CID 167600523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).