3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol

C21H42O2S — CID 88812428

IUPAC3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCSCC(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/b10-9-
InChIKeyNICTVZMMBJWGLW-KTKRTIGZSA-N
MW358.63 g/mol
LogP6.11
Rot. Bonds19

About 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol

3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol (PubChem CID 88812428) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol
PubChem CID88812428
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCSCC(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/b10-9-
InChIKeyNICTVZMMBJWGLW-KTKRTIGZSA-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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Related Compounds

Arachidonoyl-1-thio-Glycerol
CID 57496189
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol
CID 71498429
S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
CID 35027222
3-[(E)-oct-1-enyl]sulfanylpropane-1,2-diol
CID 20357236
3-[(E)-tetradec-1-enyl]sulfanylpropane-1,2-diol
CID 20357248
3-[(E)-octadec-1-enyl]sulfanylpropane-1,2-diol
CID 20357252
3-[(E)-dodec-1-enyl]sulfanylpropane-1,2-diol
CID 20357253
3-[(E)-heptadec-1-enyl]sulfanylpropane-1,2-diol
CID 20357262
2-methoxy-3-[(E)-octadec-9-enyl]sulfanylpropan-1-ol
CID 20462213
2-methoxy-3-[(9E,12E)-octadeca-9,12-dienyl]sulfanylpropan-1-ol;phosphoric acid
CID 20462350
2-methoxy-3-[(9E,12E)-octadeca-9,12-dienyl]sulfanylpropan-1-ol
CID 20462351
2-methoxy-3-[(E)-octadec-9-enyl]sulfanylpropan-1-ol;phosphoric acid
CID 20462366

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol (CID 88812428) is 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol is CCCCCCCC/C=C\CCCCCCCCSCC(O)CO.
What is the InChIKey of 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol?
The InChIKey is NICTVZMMBJWGLW-KTKRTIGZSA-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/b10-9-.
What are the key properties of 3-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol?
3-[(Z)-octadec-9-enyl]sulfanylpropane-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-[(Z)-octadec-9-enyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 88812428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).