docosyl 2-hydroxyethanedithioate

C24H48OS2 — CID 174514377

IUPACdocosyl 2-hydroxyethanedithioate
SMILESCCCCCCCCCCCCCCCCCCCCCCSC(=S)CO
InChIInChI=1S/C24H48OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h25H,2-23H2,1H3
InChIKeyJSRPPMXVYFHYMQ-UHFFFAOYSA-N
MW416.78 g/mol
LogP8.86
Rot. Bonds22

About docosyl 2-hydroxyethanedithioate

docosyl 2-hydroxyethanedithioate (PubChem CID 174514377) has the molecular formula C24H48OS2 and a molecular weight of 416.78 g/mol. Its IUPAC name is docosyl 2-hydroxyethanedithioate.

Molecular Properties

Compound Namedocosyl 2-hydroxyethanedithioate
PubChem CID174514377
Molecular FormulaC24H48OS2
Molecular Weight416.78 g/mol
Exact Mass416.31
IUPAC Namedocosyl 2-hydroxyethanedithioate
SMILESCCCCCCCCCCCCCCCCCCCCCCSC(=S)CO
InChIInChI=1S/C24H48OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h25H,2-23H2,1H3
InChIKeyJSRPPMXVYFHYMQ-UHFFFAOYSA-N
XLogP8.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.78
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dioctyltin;octyl 2-hydroxyethanedithioate
CID 161383308
octyl nonanedithioate
CID 3826272
heptyl carbamodithioate
CID 3738854
didodecyltin;pentyl butanedithioate
CID 88779485
pentyl ethanedithioate
CID 157162445
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
methanediol;nonane
CID 159588378
octadecyl prop-2-enedithioate
CID 15178433
O-octyl octylsulfanylmethanethioate
CID 5142489
pentyl N-pentylcarbamodithioate;zinc
CID 175108822

Frequently Asked Questions

What is the IUPAC name of docosyl 2-hydroxyethanedithioate?
The IUPAC name of docosyl 2-hydroxyethanedithioate (CID 174514377) is docosyl 2-hydroxyethanedithioate.
What is the SMILES notation for docosyl 2-hydroxyethanedithioate?
The canonical SMILES for docosyl 2-hydroxyethanedithioate is CCCCCCCCCCCCCCCCCCCCCCSC(=S)CO.
What is the InChIKey of docosyl 2-hydroxyethanedithioate?
The InChIKey is JSRPPMXVYFHYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-24(26)23-25/h25H,2-23H2,1H3.
What are the key properties of docosyl 2-hydroxyethanedithioate?
docosyl 2-hydroxyethanedithioate has a molecular weight of 416.78 g/mol, XLogP of 8.86, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 2-hydroxyethanedithioate is sourced from PubChem (CID 174514377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).