2-sulfanylicosanoic acid

C20H40O2S — CID 18417186

IUPAC2-sulfanylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(S)C(=O)O
InChIInChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22/h19,23H,2-18H2,1H3,(H,21,22)
InChIKeyYVCHPMROVUZJDK-UHFFFAOYSA-N
MW344.61 g/mol
LogP7.02
Rot. Bonds18

About 2-sulfanylicosanoic acid

2-sulfanylicosanoic acid (PubChem CID 18417186) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-sulfanylicosanoic acid.

Molecular Properties

Compound Name2-sulfanylicosanoic acid
PubChem CID18417186
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name2-sulfanylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(S)C(=O)O
InChIInChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22/h19,23H,2-18H2,1H3,(H,21,22)
InChIKeyYVCHPMROVUZJDK-UHFFFAOYSA-N
XLogP7.02
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-sulfanylicosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
(2R)-2-sulfanyloctanamide
CID 141157978
2-sulfanylheptanoate
CID 22594709
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
octane-1,1-diol;bis(2-sulfanylpropanoic acid)
CID 87208326
octyl 2-sulfanyldecanoate;stannane
CID 173438957
methyl 2-sulfanylundecanoate
CID 90343263
2-heptadecylicosanoic acid
CID 57459073

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylicosanoic acid?
The IUPAC name of 2-sulfanylicosanoic acid (CID 18417186) is 2-sulfanylicosanoic acid.
What is the SMILES notation for 2-sulfanylicosanoic acid?
The canonical SMILES for 2-sulfanylicosanoic acid is CCCCCCCCCCCCCCCCCCC(S)C(=O)O.
What is the InChIKey of 2-sulfanylicosanoic acid?
The InChIKey is YVCHPMROVUZJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)20(21)22/h19,23H,2-18H2,1H3,(H,21,22).
What are the key properties of 2-sulfanylicosanoic acid?
2-sulfanylicosanoic acid has a molecular weight of 344.61 g/mol, XLogP of 7.02, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylicosanoic acid is sourced from PubChem (CID 18417186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).