S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate

C24H44O2S — CID 129282162

IUPACS-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCSC(C)=O
InChIInChI=1S/C24H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27-24(2)25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7-,11-10-
InChIKeyXWOHXZNTRISJIU-NQLNTKRDSA-N
MW396.68 g/mol
LogP7.88
Rot. Bonds20

About S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate

S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate (PubChem CID 129282162) has the molecular formula C24H44O2S and a molecular weight of 396.68 g/mol. Its IUPAC name is S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
PubChem CID129282162
Molecular FormulaC24H44O2S
Molecular Weight396.68 g/mol
Exact Mass396.31
IUPAC NameS-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCCCCSC(C)=O
InChIInChI=1S/C24H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27-24(2)25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7-,11-10-
InChIKeyXWOHXZNTRISJIU-NQLNTKRDSA-N
XLogP7.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate with MolForge

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Related Compounds

butane-1,4-diol;4-methoxybutan-1-ol;S-(4-methoxybutyl) ethanethioate;4-[(9Z,12Z)-octadeca-9,12-dienoxy]butane-1-thiol
CID 159499403
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
4-[(9Z,12Z)-octadeca-9,12-dienoxy]butan-1-ol
CID 138620632
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
(Z)-1-butoxyheptadec-8-ene
CID 87205101
decyl octadeca-9,12-dienyl carbonate
CID 54461571
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
octadeca-9,12-dienyl octadecyl carbonate
CID 54353662
acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
1-undec-4-enoxyundec-4-ene
CID 91358832
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495
18-hydroperoxyoctadeca-6,9-diene
CID 54146645

Frequently Asked Questions

What is the IUPAC name of S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate?
The IUPAC name of S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate (CID 129282162) is S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate.
What is the SMILES notation for S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate?
The canonical SMILES for S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate is CCCCC/C=C\C/C=C\CCCCCCCCOCCCCSC(C)=O.
What is the InChIKey of S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate?
The InChIKey is XWOHXZNTRISJIU-NQLNTKRDSA-N. The full InChI is InChI=1S/C24H44O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-22-19-20-23-27-24(2)25/h7-8,10-11H,3-6,9,12-23H2,1-2H3/b8-7-,11-10-.
What are the key properties of S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate?
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate has a molecular weight of 396.68 g/mol, XLogP of 7.88, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate is sourced from PubChem (CID 129282162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).