1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol

C23H36OS — CID 123757350

IUPAC1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SCC
InChIInChI=1S/C23H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,23-24H,3-4,7,10,13,16,19,22H2,1-2H3
InChIKeyWSEKSVNNXCTXTH-UHFFFAOYSA-N
MW360.61 g/mol
LogP7.15
Rot. Bonds15

About 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol

1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol (PubChem CID 123757350) has the molecular formula C23H36OS and a molecular weight of 360.61 g/mol. Its IUPAC name is 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol.

Molecular Properties

Compound Name1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
PubChem CID123757350
Molecular FormulaC23H36OS
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SCC
InChIInChI=1S/C23H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,23-24H,3-4,7,10,13,16,19,22H2,1-2H3
InChIKeyWSEKSVNNXCTXTH-UHFFFAOYSA-N
XLogP7.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The IUPAC name of 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol (CID 123757350) is 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol.
What is the SMILES notation for 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The canonical SMILES for 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol is CCC=CCC=CCC=CCC=CCC=CCC=CCC(O)SCC.
What is the InChIKey of 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The InChIKey is WSEKSVNNXCTXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-4-2/h5-6,8-9,11-12,14-15,17-18,20-21,23-24H,3-4,7,10,13,16,19,22H2,1-2H3.
What are the key properties of 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol has a molecular weight of 360.61 g/mol, XLogP of 7.15, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol is sourced from PubChem (CID 123757350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).