1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol

C21H32OS2 — CID 123521424

IUPAC1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SS
InChIInChI=1S/C21H32OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)24-23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3
InChIKeyDVLCGEBBOIXUPY-UHFFFAOYSA-N
MW364.62 g/mol
LogP6.97
Rot. Bonds14

About 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol

1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol (PubChem CID 123521424) has the molecular formula C21H32OS2 and a molecular weight of 364.62 g/mol. Its IUPAC name is 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol.

Molecular Properties

Compound Name1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
PubChem CID123521424
Molecular FormulaC21H32OS2
Molecular Weight364.62 g/mol
Exact Mass364.19
IUPAC Name1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SS
InChIInChI=1S/C21H32OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)24-23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3
InChIKeyDVLCGEBBOIXUPY-UHFFFAOYSA-N
XLogP6.97
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentadeca-3,6,9,12-tetraene
CID 123748490
(4Z,7Z,10Z)-1-[[(4Z,7Z,10Z)-2-hydroxytrideca-4,7,10-trienyl]-(2-sulfanylethyl)amino]trideca-4,7,10-trien-2-ol
CID 177089833
(3Z,6Z,10Z,12Z)-octadeca-3,6,10,12-tetraen-9-ol
CID 91320303
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
(9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 135042298
(3Z,6R,7R,9Z,12Z)-pentadeca-3,9,12-trien-1-yne-6,7-diol
CID 162957489
(4Z,7Z,10Z,13Z,16Z,19Z)-2-methoxydocosa-4,7,10,13,16,19-hexaen-1-ol
CID 25122253
2-methoxydocosa-4,7,10,13,16,19-hexaen-1-ol
CID 91147022
(3Z,6Z,9Z)-1,1-diethoxydodeca-3,6,9-triene
CID 10879603
(Z,3S)-2,2-dimethyloct-5-en-3-ol
CID 158993926
(3Z,6S,7E,9Z,12Z,14E,16S,18Z)-docosa-3,7,9,12,14,18-hexaene-6,16-diol
CID 87522953
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol?
The IUPAC name of 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol (CID 123521424) is 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol.
What is the SMILES notation for 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol?
The canonical SMILES for 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol is CCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SS.
What is the InChIKey of 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol?
The InChIKey is DVLCGEBBOIXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)24-23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3.
What are the key properties of 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol?
1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol has a molecular weight of 364.62 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)henicosa-3,6,9,12,15,18-hexaen-1-ol is sourced from PubChem (CID 123521424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).