S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate

C25H38OS — CID 162651555

IUPACS-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C25H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-
InChIKeyGNHVKNNEUHGZGR-HZJYTTRNSA-N
MW386.65 g/mol
LogP8.26
Rot. Bonds16

About S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate

S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate (PubChem CID 162651555) has the molecular formula C25H38OS and a molecular weight of 386.65 g/mol. Its IUPAC name is S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate.

Molecular Properties

Compound NameS-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
PubChem CID162651555
Molecular FormulaC25H38OS
Molecular Weight386.65 g/mol
Exact Mass386.26
IUPAC NameS-benzyl (9Z,12Z)-octadeca-9,12-dienethioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)SCc1ccccc1
InChIInChI=1S/C25H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-
InChIKeyGNHVKNNEUHGZGR-HZJYTTRNSA-N
XLogP8.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate?
The IUPAC name of S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate (CID 162651555) is S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate.
What is the SMILES notation for S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate?
The canonical SMILES for S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate?
The InChIKey is GNHVKNNEUHGZGR-HZJYTTRNSA-N. The full InChI is InChI=1S/C25H38OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h6-7,9-10,16-18,20-21H,2-5,8,11-15,19,22-23H2,1H3/b7-6-,10-9-.
What are the key properties of S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate?
S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate has a molecular weight of 386.65 g/mol, XLogP of 8.26, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (9Z,12Z)-octadeca-9,12-dienethioate is sourced from PubChem (CID 162651555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).