2-octadec-9-enylsulfanylethanol

C20H40OS — CID 75601405

IUPAC2-octadec-9-enylsulfanylethanol
SMILESCCCCCCCCC=CCCCCCCCCSCCO
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3
InChIKeyXDDJWIUFOIHWAB-UHFFFAOYSA-N
MW328.61 g/mol
LogP6.75
Rot. Bonds18

About 2-octadec-9-enylsulfanylethanol

2-octadec-9-enylsulfanylethanol (PubChem CID 75601405) has the molecular formula C20H40OS and a molecular weight of 328.61 g/mol. Its IUPAC name is 2-octadec-9-enylsulfanylethanol.

Molecular Properties

Compound Name2-octadec-9-enylsulfanylethanol
PubChem CID75601405
Molecular FormulaC20H40OS
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Name2-octadec-9-enylsulfanylethanol
SMILESCCCCCCCCC=CCCCCCCCCSCCO
InChIInChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3
InChIKeyXDDJWIUFOIHWAB-UHFFFAOYSA-N
XLogP6.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.75
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-octadec-9-enylsulfanylethanol?
The IUPAC name of 2-octadec-9-enylsulfanylethanol (CID 75601405) is 2-octadec-9-enylsulfanylethanol.
What is the SMILES notation for 2-octadec-9-enylsulfanylethanol?
The canonical SMILES for 2-octadec-9-enylsulfanylethanol is CCCCCCCCC=CCCCCCCCCSCCO.
What is the InChIKey of 2-octadec-9-enylsulfanylethanol?
The InChIKey is XDDJWIUFOIHWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3.
What are the key properties of 2-octadec-9-enylsulfanylethanol?
2-octadec-9-enylsulfanylethanol has a molecular weight of 328.61 g/mol, XLogP of 6.75, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enylsulfanylethanol is sourced from PubChem (CID 75601405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).