O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate

C51H98O3S3 — CID 11766104

IUPACO-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)52-46-48(54-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-53-50(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyWCBZFAFXHBBDBF-UHFFFAOYSA-N
MW855.54 g/mol
LogP18.83
Rot. Bonds47

About O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate

O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate (PubChem CID 11766104) has the molecular formula C51H98O3S3 and a molecular weight of 855.54 g/mol. Its IUPAC name is O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate.

Molecular Properties

Compound NameO-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
PubChem CID11766104
Molecular FormulaC51H98O3S3
Molecular Weight855.54 g/mol
Exact Mass854.67
IUPAC NameO-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H98O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)52-46-48(54-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-53-50(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKeyWCBZFAFXHBBDBF-UHFFFAOYSA-N
XLogP18.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.54
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate?
The IUPAC name of O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate (CID 11766104) is O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate.
What is the SMILES notation for O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate?
The canonical SMILES for O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate is CCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCCC.
What is the InChIKey of O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate?
The InChIKey is WCBZFAFXHBBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H98O3S3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(55)52-46-48(54-51(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-53-50(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3.
What are the key properties of O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate?
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate has a molecular weight of 855.54 g/mol, XLogP of 18.83, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate is sourced from PubChem (CID 11766104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).