2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate

C22H44O4S — CID 88782967

IUPAC2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C22H44O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-27-18-16-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3
InChIKeyHPKASQBSJOEHCK-UHFFFAOYSA-N
MW404.66 g/mol
LogP5.49
Rot. Bonds21

About 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate

2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate (PubChem CID 88782967) has the molecular formula C22H44O4S and a molecular weight of 404.66 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
PubChem CID88782967
Molecular FormulaC22H44O4S
Molecular Weight404.66 g/mol
Exact Mass404.30
IUPAC Name2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
SMILESCCCCCCCCCCCCCCCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C22H44O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-27-18-16-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3
InChIKeyHPKASQBSJOEHCK-UHFFFAOYSA-N
XLogP5.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
CID 5362571
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate?
The IUPAC name of 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate (CID 88782967) is 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate is CCCCCCCCCCCCCCCCSCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate?
The InChIKey is HPKASQBSJOEHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-27-18-16-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate?
2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate has a molecular weight of 404.66 g/mol, XLogP of 5.49, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate is sourced from PubChem (CID 88782967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).