2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate

C20H36O2S — CID 6437031

IUPAC2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS
InChIInChI=1S/C20H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h6-7,9-10,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyOVTHRUQOYWQEJA-HZJYTTRNSA-N
MW340.57 g/mol
LogP6.27
Rot. Bonds16

About 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate

2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6437031) has the molecular formula C20H36O2S and a molecular weight of 340.57 g/mol. Its IUPAC name is 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6437031
Molecular FormulaC20H36O2S
Molecular Weight340.57 g/mol
Exact Mass340.24
IUPAC Name2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS
InChIInChI=1S/C20H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h6-7,9-10,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyOVTHRUQOYWQEJA-HZJYTTRNSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 6437031) is 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OVTHRUQOYWQEJA-HZJYTTRNSA-N. The full InChI is InChI=1S/C20H36O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h6-7,9-10,23H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 340.57 g/mol, XLogP of 6.27, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6437031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).