S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate

C20H30OS — CID 10519629

IUPACS-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)=O
InChIInChI=1S/C20H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHGUBXPDBYIIBPP-JEBPEJKESA-N
MW318.53 g/mol
LogP6.41
Rot. Bonds12

About S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate

S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate (PubChem CID 10519629) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate
PubChem CID10519629
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC NameS-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)=O
InChIInChI=1S/C20H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyHGUBXPDBYIIBPP-JEBPEJKESA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 56.41
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate?
The IUPAC name of S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate (CID 10519629) is S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate.
What is the SMILES notation for S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate?
The canonical SMILES for S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSC(C)=O.
What is the InChIKey of S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate?
The InChIKey is HGUBXPDBYIIBPP-JEBPEJKESA-N. The full InChI is InChI=1S/C20H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate?
S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate has a molecular weight of 318.53 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl] ethanethioate is sourced from PubChem (CID 10519629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).