docosanoic acid;1-sulfanylethanol

C24H50O3S — CID 159479410

IUPACdocosanoic acid;1-sulfanylethanol
SMILESCC(O)S.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C2H6OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2(3)4/h2-21H2,1H3,(H,23,24);2-4H,1H3
InChIKeyLWUSJJDCGHXLJN-UHFFFAOYSA-N
MW418.73 g/mol
LogP8.15
Rot. Bonds20

About docosanoic acid;1-sulfanylethanol

docosanoic acid;1-sulfanylethanol (PubChem CID 159479410) has the molecular formula C24H50O3S and a molecular weight of 418.73 g/mol. Its IUPAC name is docosanoic acid;1-sulfanylethanol.

Molecular Properties

Compound Namedocosanoic acid;1-sulfanylethanol
PubChem CID159479410
Molecular FormulaC24H50O3S
Molecular Weight418.73 g/mol
Exact Mass418.35
IUPAC Namedocosanoic acid;1-sulfanylethanol
SMILESCC(O)S.CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H44O2.C2H6OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2(3)4/h2-21H2,1H3,(H,23,24);2-4H,1H3
InChIKeyLWUSJJDCGHXLJN-UHFFFAOYSA-N
XLogP8.15
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.73
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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octadecanoic acid
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hexadecane;hexadecanedioic acid
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bis(hexane);tetradecanoic acid
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henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;1-sulfanylethanol?
The IUPAC name of docosanoic acid;1-sulfanylethanol (CID 159479410) is docosanoic acid;1-sulfanylethanol.
What is the SMILES notation for docosanoic acid;1-sulfanylethanol?
The canonical SMILES for docosanoic acid;1-sulfanylethanol is CC(O)S.CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of docosanoic acid;1-sulfanylethanol?
The InChIKey is LWUSJJDCGHXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C2H6OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2(3)4/h2-21H2,1H3,(H,23,24);2-4H,1H3.
What are the key properties of docosanoic acid;1-sulfanylethanol?
docosanoic acid;1-sulfanylethanol has a molecular weight of 418.73 g/mol, XLogP of 8.15, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;1-sulfanylethanol is sourced from PubChem (CID 159479410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).