3-octadec-9-enylsulfanylpropane-1,2-diol

C21H42O2S — CID 54112560

IUPAC3-octadec-9-enylsulfanylpropane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCSCC(O)CO
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChIKeyNICTVZMMBJWGLW-UHFFFAOYSA-N
MW358.63 g/mol
LogP6.11
Rot. Bonds19

About 3-octadec-9-enylsulfanylpropane-1,2-diol

3-octadec-9-enylsulfanylpropane-1,2-diol (PubChem CID 54112560) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-octadec-9-enylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-octadec-9-enylsulfanylpropane-1,2-diol
PubChem CID54112560
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name3-octadec-9-enylsulfanylpropane-1,2-diol
SMILESCCCCCCCCC=CCCCCCCCCSCC(O)CO
InChIInChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3
InChIKeyNICTVZMMBJWGLW-UHFFFAOYSA-N
XLogP6.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-octadec-9-enylsulfanylpropane-1,2-diol?
The IUPAC name of 3-octadec-9-enylsulfanylpropane-1,2-diol (CID 54112560) is 3-octadec-9-enylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-octadec-9-enylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-octadec-9-enylsulfanylpropane-1,2-diol is CCCCCCCCC=CCCCCCCCCSCC(O)CO.
What is the InChIKey of 3-octadec-9-enylsulfanylpropane-1,2-diol?
The InChIKey is NICTVZMMBJWGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3.
What are the key properties of 3-octadec-9-enylsulfanylpropane-1,2-diol?
3-octadec-9-enylsulfanylpropane-1,2-diol has a molecular weight of 358.63 g/mol, XLogP of 6.11, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-enylsulfanylpropane-1,2-diol is sourced from PubChem (CID 54112560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).