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

C11H23NO2S — CID 62994839

IUPAC1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSC1CCOCC1
InChIInChI=1S/C11H23NO2S/c1-9(2)12-7-10(13)8-15-11-3-5-14-6-4-11/h9-13H,3-8H2,1-2H3
InChIKeyIXEJTVNWIULBIQ-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.26
Rot. Bonds6

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

1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 62994839) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
PubChem CID62994839
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CSC1CCOCC1
InChIInChI=1S/C11H23NO2S/c1-9(2)12-7-10(13)8-15-11-3-5-14-6-4-11/h9-13H,3-8H2,1-2H3
InChIKeyIXEJTVNWIULBIQ-UHFFFAOYSA-N
XLogP1.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol (CID 62994839) is 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CSC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is IXEJTVNWIULBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-9(2)12-7-10(13)8-15-11-3-5-14-6-4-11/h9-13H,3-8H2,1-2H3.
What are the key properties of 1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol?
1-(oxan-4-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 233.38 g/mol, XLogP of 1.26, 6 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-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 62994839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).