1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol

C11H23NO2S — CID 62994840

IUPAC1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSC1CCOCC1
InChIInChI=1S/C11H23NO2S/c1-2-5-12-8-10(13)9-15-11-3-6-14-7-4-11/h10-13H,2-9H2,1H3
InChIKeyWYNOAJOWMUJMNR-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.26
Rot. Bonds7

About 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol

1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol (PubChem CID 62994840) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol
PubChem CID62994840
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSC1CCOCC1
InChIInChI=1S/C11H23NO2S/c1-2-5-12-8-10(13)9-15-11-3-6-14-7-4-11/h10-13H,2-9H2,1H3
InChIKeyWYNOAJOWMUJMNR-UHFFFAOYSA-N
XLogP1.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol (CID 62994840) is 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol is CCCNCC(O)CSC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol?
The InChIKey is WYNOAJOWMUJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-2-5-12-8-10(13)9-15-11-3-6-14-7-4-11/h10-13H,2-9H2,1H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol?
1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol has a molecular weight of 233.38 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfanyl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 62994840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).