S-(20-hydroxyicosyl) ethanethioate

C22H44O2S — CID 10970754

IUPACS-(20-hydroxyicosyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O2S/c1-22(24)25-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h23H,2-21H2,1H3
InChIKeyYDPCNZOSYHGKFP-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.28
Rot. Bonds20

About S-(20-hydroxyicosyl) ethanethioate

S-(20-hydroxyicosyl) ethanethioate (PubChem CID 10970754) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is S-(20-hydroxyicosyl) ethanethioate.

Molecular Properties

Compound NameS-(20-hydroxyicosyl) ethanethioate
PubChem CID10970754
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC NameS-(20-hydroxyicosyl) ethanethioate
SMILESCC(=O)SCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O2S/c1-22(24)25-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h23H,2-21H2,1H3
InChIKeyYDPCNZOSYHGKFP-UHFFFAOYSA-N
XLogP7.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(20-hydroxyicosyl) ethanethioate?
The IUPAC name of S-(20-hydroxyicosyl) ethanethioate (CID 10970754) is S-(20-hydroxyicosyl) ethanethioate.
What is the SMILES notation for S-(20-hydroxyicosyl) ethanethioate?
The canonical SMILES for S-(20-hydroxyicosyl) ethanethioate is CC(=O)SCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of S-(20-hydroxyicosyl) ethanethioate?
The InChIKey is YDPCNZOSYHGKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-22(24)25-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-23/h23H,2-21H2,1H3.
What are the key properties of S-(20-hydroxyicosyl) ethanethioate?
S-(20-hydroxyicosyl) ethanethioate has a molecular weight of 372.66 g/mol, XLogP of 7.28, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(20-hydroxyicosyl) ethanethioate is sourced from PubChem (CID 10970754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).