2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid

C56H114O5S — CID 87318467

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/C51H102OS.C5H12O4/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)51(50(52)53,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;6-1-5(2-7,3-8)4-9/h49H,5-48H2,1-4H3,(H,52,53);6-9H,1-4H2
InChIKeyMRUYDWAAJUEWBD-UHFFFAOYSA-N
MW899.59 g/mol
LogP17.23
Rot. Bonds50

About 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid (PubChem CID 87318467) has the molecular formula C56H114O5S and a molecular weight of 899.59 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
PubChem CID87318467
Molecular FormulaC56H114O5S
Molecular Weight899.59 g/mol
Exact Mass898.84
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S.OCC(CO)(CO)CO
InChIInChI=1S/C51H102OS.C5H12O4/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)51(50(52)53,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;6-1-5(2-7,3-8)4-9/h49H,5-48H2,1-4H3,(H,52,53);6-9H,1-4H2
InChIKeyMRUYDWAAJUEWBD-UHFFFAOYSA-N
XLogP17.23
TPSA97.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.59
LogP ≤ 517.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,3-tributylheptanethioic S-acid
CID 87744554
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
CID 142637799
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-methylpentadecanethioic S-acid)
CID 173353011
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2-(2,3-dihydroxypropyl)-3-ethyl-2-hexylhexadecanoic acid
CID 88540706
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid (CID 87318467) is 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)S.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid?
The InChIKey is MRUYDWAAJUEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102OS.C5H12O4/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2)51(50(52)53,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;6-1-5(2-7,3-8)4-9/h49H,5-48H2,1-4H3,(H,52,53);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid has a molecular weight of 899.59 g/mol, XLogP of 17.23, 50 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid is sourced from PubChem (CID 87318467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).