2-methanethioylicosa-5,8,11,14,17-pentaenoic acid

C21H30O2S — CID 123778500

IUPAC2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(C=S)C(=O)O
InChIInChI=1S/C21H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18H2,1H3,(H,22,23)
InChIKeyCOWZBEKBXOMJKR-UHFFFAOYSA-N
MW346.54 g/mol
LogP6.22
Rot. Bonds14

About 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid

2-methanethioylicosa-5,8,11,14,17-pentaenoic acid (PubChem CID 123778500) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid.

Molecular Properties

Compound Name2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
PubChem CID123778500
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name2-methanethioylicosa-5,8,11,14,17-pentaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCCC(C=S)C(=O)O
InChIInChI=1S/C21H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18H2,1H3,(H,22,23)
InChIKeyCOWZBEKBXOMJKR-UHFFFAOYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
CID 87581725
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
2-(chloromethyl)icosa-5,8,11,14,17-pentaenoic acid
CID 54255147
2-methoxyicosa-11,14,17-trienoic acid
CID 123931723
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072
(4E)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 132895583
(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 13034934
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232

Frequently Asked Questions

What is the IUPAC name of 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid?
The IUPAC name of 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid (CID 123778500) is 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid.
What is the SMILES notation for 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid?
The canonical SMILES for 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid is CCC=CCC=CCC=CCC=CCC=CCCC(C=S)C(=O)O.
What is the InChIKey of 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid?
The InChIKey is COWZBEKBXOMJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(19-24)21(22)23/h3-4,6-7,9-10,12-13,15-16,19-20H,2,5,8,11,14,17-18H2,1H3,(H,22,23).
What are the key properties of 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid?
2-methanethioylicosa-5,8,11,14,17-pentaenoic acid has a molecular weight of 346.54 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylicosa-5,8,11,14,17-pentaenoic acid is sourced from PubChem (CID 123778500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).