3-sulfanylhenicosanoic acid

C21H42O2S — CID 57128835

IUPAC3-sulfanylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(S)CC(=O)O
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19-21(22)23/h20,24H,2-19H2,1H3,(H,22,23)
InChIKeyVMSQYHMYJJHDMZ-UHFFFAOYSA-N
MW358.63 g/mol
LogP7.41
Rot. Bonds19

About 3-sulfanylhenicosanoic acid

3-sulfanylhenicosanoic acid (PubChem CID 57128835) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-sulfanylhenicosanoic acid.

Molecular Properties

Compound Name3-sulfanylhenicosanoic acid
PubChem CID57128835
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name3-sulfanylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(S)CC(=O)O
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19-21(22)23/h20,24H,2-19H2,1H3,(H,22,23)
InChIKeyVMSQYHMYJJHDMZ-UHFFFAOYSA-N
XLogP7.41
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 57.41
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'}

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Related Compounds

10-sulfanyloctadecanoic acid
CID 57260678
4-sulfanyldecanoic acid
CID 57100118
ethyl 3-sulfanyldecanoate
CID 54128261
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
(3S)-3-methylhexadecanoic acid
CID 54227409
3-aminononanoic acid
CID 2832746
3-methylnonadecanoic acid
CID 13392624
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
dodecane-6-thiol
CID 18757094
3-sulfanylcarbonylundecanoic acid
CID 88730935

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylhenicosanoic acid?
The IUPAC name of 3-sulfanylhenicosanoic acid (CID 57128835) is 3-sulfanylhenicosanoic acid.
What is the SMILES notation for 3-sulfanylhenicosanoic acid?
The canonical SMILES for 3-sulfanylhenicosanoic acid is CCCCCCCCCCCCCCCCCCC(S)CC(=O)O.
What is the InChIKey of 3-sulfanylhenicosanoic acid?
The InChIKey is VMSQYHMYJJHDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)19-21(22)23/h20,24H,2-19H2,1H3,(H,22,23).
What are the key properties of 3-sulfanylhenicosanoic acid?
3-sulfanylhenicosanoic acid has a molecular weight of 358.63 g/mol, XLogP of 7.41, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylhenicosanoic acid is sourced from PubChem (CID 57128835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).