O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate

C73H140O4S4 — CID 19990199

IUPACO-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69(78)74-65-73(66-75-70(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,67-76-71(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68-77-72(81)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-68H2,1-4H3
InChIKeyQJXZDBOIVBLYSJ-UHFFFAOYSA-N
MW1210.19 g/mol
LogP26.83
Rot. Bonds68

About O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate

O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate (PubChem CID 19990199) has the molecular formula C73H140O4S4 and a molecular weight of 1210.19 g/mol. Its IUPAC name is O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate.

Molecular Properties

Compound NameO-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
PubChem CID19990199
Molecular FormulaC73H140O4S4
Molecular Weight1210.19 g/mol
Exact Mass1208.96
IUPAC NameO-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
SMILESCCCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C73H140O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69(78)74-65-73(66-75-70(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,67-76-71(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68-77-72(81)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-68H2,1-4H3
InChIKeyQJXZDBOIVBLYSJ-UHFFFAOYSA-N
XLogP26.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds68
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.19
LogP ≤ 526.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
O-ethyl nonanethioate
CID 54419775
O-dodecyl heptanethioate
CID 140990759
O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
CID 175985515
O-propyl hexanethioate
CID 139806160
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
O-[3-(3-methylpentadecanethioyloxy)-2,2-bis(3-methylpentadecanethioyloxymethyl)propyl] 3-methylpentadecanethioate
CID 19990114
O-heptadecyl pentanethioate
CID 139806129
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104

Frequently Asked Questions

What is the IUPAC name of O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate?
The IUPAC name of O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate (CID 19990199) is O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate.
What is the SMILES notation for O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate?
The canonical SMILES for O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate is CCCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCCCC)COC(=S)CCCCCCCCCCCCCCCC.
What is the InChIKey of O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate?
The InChIKey is QJXZDBOIVBLYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H140O4S4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-69(78)74-65-73(66-75-70(79)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,67-76-71(80)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)68-77-72(81)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-68H2,1-4H3.
What are the key properties of O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate?
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate has a molecular weight of 1210.19 g/mol, XLogP of 26.83, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate is sourced from PubChem (CID 19990199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).