S-(2,3-dihydroxypropyl) octadec-9-enethioate

C21H40O3S — CID 78094820

IUPACS-(2,3-dihydroxypropyl) octadec-9-enethioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)SCC(O)CO
InChIInChI=1S/C21H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3
InChIKeyIZALKARMTKRPLC-UHFFFAOYSA-N
MW372.62 g/mol
LogP5.64
Rot. Bonds18

About S-(2,3-dihydroxypropyl) octadec-9-enethioate

S-(2,3-dihydroxypropyl) octadec-9-enethioate (PubChem CID 78094820) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is S-(2,3-dihydroxypropyl) octadec-9-enethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxypropyl) octadec-9-enethioate
PubChem CID78094820
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC NameS-(2,3-dihydroxypropyl) octadec-9-enethioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)SCC(O)CO
InChIInChI=1S/C21H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3
InChIKeyIZALKARMTKRPLC-UHFFFAOYSA-N
XLogP5.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydroxypropyl) octadec-9-enethioate?
The IUPAC name of S-(2,3-dihydroxypropyl) octadec-9-enethioate (CID 78094820) is S-(2,3-dihydroxypropyl) octadec-9-enethioate.
What is the SMILES notation for S-(2,3-dihydroxypropyl) octadec-9-enethioate?
The canonical SMILES for S-(2,3-dihydroxypropyl) octadec-9-enethioate is CCCCCCCCC=CCCCCCCCC(=O)SCC(O)CO.
What is the InChIKey of S-(2,3-dihydroxypropyl) octadec-9-enethioate?
The InChIKey is IZALKARMTKRPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3.
What are the key properties of S-(2,3-dihydroxypropyl) octadec-9-enethioate?
S-(2,3-dihydroxypropyl) octadec-9-enethioate has a molecular weight of 372.62 g/mol, XLogP of 5.64, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydroxypropyl) octadec-9-enethioate is sourced from PubChem (CID 78094820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).