O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate

C91H176O4S4 — CID 175985515

IUPACO-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
SMILESCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCC)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCC
InChIInChI=1S/C91H176O4S4/c1-7-13-19-25-31-37-43-47-53-59-65-71-77-86(96)92-83-90(84-93-87(97)78-72-66-60-54-48-44-38-32-26-20-14-8-2,85-94-88(98)79-73-67-61-55-49-45-39-33-27-21-15-9-3)91(81-75-69-63-57-51-41-35-29-23-17-11-5,82-76-70-64-58-52-42-36-30-24-18-12-6)95-89(99)80-74-68-62-56-50-46-40-34-28-22-16-10-4/h7-85H2,1-6H3
InChIKeySVWYNBUMZHPHCU-UHFFFAOYSA-N
MW1462.67 g/mol
LogP33.85
Rot. Bonds84

About O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate

O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate (PubChem CID 175985515) has the molecular formula C91H176O4S4 and a molecular weight of 1462.67 g/mol. Its IUPAC name is O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate.

Molecular Properties

Compound NameO-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
PubChem CID175985515
Molecular FormulaC91H176O4S4
Molecular Weight1462.67 g/mol
Exact Mass1461.25
IUPAC NameO-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate
SMILESCCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCC)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCC
InChIInChI=1S/C91H176O4S4/c1-7-13-19-25-31-37-43-47-53-59-65-71-77-86(96)92-83-90(84-93-87(97)78-72-66-60-54-48-44-38-32-26-20-14-8-2,85-94-88(98)79-73-67-61-55-49-45-39-33-27-21-15-9-3)91(81-75-69-63-57-51-41-35-29-23-17-11-5,82-76-70-64-58-52-42-36-30-24-18-12-6)95-89(99)80-74-68-62-56-50-46-40-34-28-22-16-10-4/h7-85H2,1-6H3
InChIKeySVWYNBUMZHPHCU-UHFFFAOYSA-N
XLogP33.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds84
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.67
LogP ≤ 533.85
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'}

Analyze O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate with MolForge

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Related Compounds

O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
O-ethyl nonanethioate
CID 54419775
O-dodecyl heptanethioate
CID 140990759
O-propyl hexanethioate
CID 139806160
O-heptadecyl pentanethioate
CID 139806129
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
O-[2-[3-(1-heptadecanethioyloxy-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] heptadecanethioate
CID 19990037
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
5-decanoyloxytridecan-5-yl decanoate
CID 141172184

Frequently Asked Questions

What is the IUPAC name of O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate?
The IUPAC name of O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate (CID 175985515) is O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate.
What is the SMILES notation for O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate?
The canonical SMILES for O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate is CCCCCCCCCCCCCCC(=S)OCC(COC(=S)CCCCCCCCCCCCCC)(COC(=S)CCCCCCCCCCCCCC)C(CCCCCCCCCCCCC)(CCCCCCCCCCCCC)OC(=S)CCCCCCCCCCCCCC.
What is the InChIKey of O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate?
The InChIKey is SVWYNBUMZHPHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H176O4S4/c1-7-13-19-25-31-37-43-47-53-59-65-71-77-86(96)92-83-90(84-93-87(97)78-72-66-60-54-48-44-38-32-26-20-14-8-2,85-94-88(98)79-73-67-61-55-49-45-39-33-27-21-15-9-3)91(81-75-69-63-57-51-41-35-29-23-17-11-5,82-76-70-64-58-52-42-36-30-24-18-12-6)95-89(99)80-74-68-62-56-50-46-40-34-28-22-16-10-4/h7-85H2,1-6H3.
What are the key properties of O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate?
O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate has a molecular weight of 1462.67 g/mol, XLogP of 33.85, 84 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-pentadecanethioyloxy-2,2-bis(pentadecanethioyloxymethyl)-3-tridecylhexadecyl] pentadecanethioate is sourced from PubChem (CID 175985515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).