2-(2-sulfanylethyl)icosanoic acid

C22H44O2S — CID 88820914

IUPAC2-(2-sulfanylethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCS)C(=O)O
InChIInChI=1S/C22H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h21,25H,2-20H2,1H3,(H,23,24)
InChIKeyRENUDIUCNQQNOY-UHFFFAOYSA-N
MW372.66 g/mol
LogP7.66
Rot. Bonds20

About 2-(2-sulfanylethyl)icosanoic acid

2-(2-sulfanylethyl)icosanoic acid (PubChem CID 88820914) has the molecular formula C22H44O2S and a molecular weight of 372.66 g/mol. Its IUPAC name is 2-(2-sulfanylethyl)icosanoic acid.

Molecular Properties

Compound Name2-(2-sulfanylethyl)icosanoic acid
PubChem CID88820914
Molecular FormulaC22H44O2S
Molecular Weight372.66 g/mol
Exact Mass372.31
IUPAC Name2-(2-sulfanylethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCS)C(=O)O
InChIInChI=1S/C22H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h21,25H,2-20H2,1H3,(H,23,24)
InChIKeyRENUDIUCNQQNOY-UHFFFAOYSA-N
XLogP7.66
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 57.66
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

2-hexyl-8-sulfanyloctanoic acid
CID 20559914
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylethyl)icosanoic acid?
The IUPAC name of 2-(2-sulfanylethyl)icosanoic acid (CID 88820914) is 2-(2-sulfanylethyl)icosanoic acid.
What is the SMILES notation for 2-(2-sulfanylethyl)icosanoic acid?
The canonical SMILES for 2-(2-sulfanylethyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CCS)C(=O)O.
What is the InChIKey of 2-(2-sulfanylethyl)icosanoic acid?
The InChIKey is RENUDIUCNQQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-20-25)22(23)24/h21,25H,2-20H2,1H3,(H,23,24).
What are the key properties of 2-(2-sulfanylethyl)icosanoic acid?
2-(2-sulfanylethyl)icosanoic acid has a molecular weight of 372.66 g/mol, XLogP of 7.66, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylethyl)icosanoic acid is sourced from PubChem (CID 88820914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).