2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid

C23H32O2S — CID 87581725

IUPAC2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C=S)C(=O)O
InChIInChI=1S/C23H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-26)23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20H2,1H3,(H,24,25)
InChIKeyIOBIUAVHOBVPOU-UHFFFAOYSA-N
MW372.57 g/mol
LogP6.77
Rot. Bonds15

About 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid

2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid (PubChem CID 87581725) has the molecular formula C23H32O2S and a molecular weight of 372.57 g/mol. Its IUPAC name is 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid.

Molecular Properties

Compound Name2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
PubChem CID87581725
Molecular FormulaC23H32O2S
Molecular Weight372.57 g/mol
Exact Mass372.21
IUPAC Name2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C=S)C(=O)O
InChIInChI=1S/C23H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-26)23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20H2,1H3,(H,24,25)
InChIKeyIOBIUAVHOBVPOU-UHFFFAOYSA-N
XLogP6.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 56.77
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-methanethioylicosa-5,8,11,14,17-pentaenoic acid
CID 123778500
(4E,7E,10E,13E,16E,19E)-2-nitrodocosa-4,7,10,13,16,19-hexaenoic acid
CID 87379609
2-[(1Z,4Z)-hepta-1,4-dienyl]decanoic acid
CID 134223187
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
(E)-2-butylhept-4-enoic acid
CID 166071472
pentadeca-3,6,9,12-tetraene
CID 123748490
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174

Frequently Asked Questions

What is the IUPAC name of 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid?
The IUPAC name of 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid (CID 87581725) is 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid.
What is the SMILES notation for 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid?
The canonical SMILES for 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid is CCC=CCC=CCC=CCC=CCC=CCC=CCC(C=S)C(=O)O.
What is the InChIKey of 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid?
The InChIKey is IOBIUAVHOBVPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(21-26)23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19,21-22H,2,5,8,11,14,17,20H2,1H3,(H,24,25).
What are the key properties of 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid?
2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid has a molecular weight of 372.57 g/mol, XLogP of 6.77, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioyldocosa-4,7,10,13,16,19-hexaenoic acid is sourced from PubChem (CID 87581725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).