2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol

C20H32OS — CID 42629848

IUPAC2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCCO
InChIInChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h3-4,6-7,9-10,12-13,16-17,21H,2,5,8,11,14-15,18-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeyJWIYHIHIAZAXHM-IIFHDYRKSA-N
MW320.54 g/mol
LogP5.85
Rot. Bonds14

About 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol

2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol (PubChem CID 42629848) has the molecular formula C20H32OS and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol
PubChem CID42629848
Molecular FormulaC20H32OS
Molecular Weight320.54 g/mol
Exact Mass320.22
IUPAC Name2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCCO
InChIInChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h3-4,6-7,9-10,12-13,16-17,21H,2,5,8,11,14-15,18-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+
InChIKeyJWIYHIHIAZAXHM-IIFHDYRKSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol?
The IUPAC name of 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol (CID 42629848) is 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol.
What is the SMILES notation for 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol?
The canonical SMILES for 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol is CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCCO.
What is the InChIKey of 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol?
The InChIKey is JWIYHIHIAZAXHM-IIFHDYRKSA-N. The full InChI is InChI=1S/C20H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h3-4,6-7,9-10,12-13,16-17,21H,2,5,8,11,14-15,18-20H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+.
What are the key properties of 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol?
2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol has a molecular weight of 320.54 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylethanol is sourced from PubChem (CID 42629848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).