1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol

C24H48O3S — CID 175734679

IUPAC1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(O)SCCCOC1CCCCO1
InChIInChI=1S/C24H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(25)28-22-17-21-27-24-19-15-16-20-26-24/h23-25H,2-22H2,1H3
InChIKeyAZTWWQOWEJSSJA-UHFFFAOYSA-N
MW416.71 g/mol
LogP7.45
Rot. Bonds20

About 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol

1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol (PubChem CID 175734679) has the molecular formula C24H48O3S and a molecular weight of 416.71 g/mol. Its IUPAC name is 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol.

Molecular Properties

Compound Name1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol
PubChem CID175734679
Molecular FormulaC24H48O3S
Molecular Weight416.71 g/mol
Exact Mass416.33
IUPAC Name1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCC(O)SCCCOC1CCCCO1
InChIInChI=1S/C24H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(25)28-22-17-21-27-24-19-15-16-20-26-24/h23-25H,2-22H2,1H3
InChIKeyAZTWWQOWEJSSJA-UHFFFAOYSA-N
XLogP7.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol?
The IUPAC name of 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol (CID 175734679) is 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol.
What is the SMILES notation for 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol?
The canonical SMILES for 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol is CCCCCCCCCCCCCCCC(O)SCCCOC1CCCCO1.
What is the InChIKey of 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol?
The InChIKey is AZTWWQOWEJSSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(25)28-22-17-21-27-24-19-15-16-20-26-24/h23-25H,2-22H2,1H3.
What are the key properties of 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol?
1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol has a molecular weight of 416.71 g/mol, XLogP of 7.45, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-2-yloxy)propylsulfanyl]hexadecan-1-ol is sourced from PubChem (CID 175734679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).