3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile

C14H16N2O2S — CID 94199628

IUPAC3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
SMILESC[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCSCC1
InChIInChI=1S/C14H16N2O2S/c1-11(14(17)16-5-7-19-8-6-16)18-13-4-2-3-12(9-13)10-15/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1
InChIKeyIQKKBXUFBUOJGG-LLVKDONJSA-N
MW276.36 g/mol
LogP1.90
Rot. Bonds3

About 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile

3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile (PubChem CID 94199628) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
PubChem CID94199628
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
SMILESC[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCSCC1
InChIInChI=1S/C14H16N2O2S/c1-11(14(17)16-5-7-19-8-6-16)18-13-4-2-3-12(9-13)10-15/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1
InChIKeyIQKKBXUFBUOJGG-LLVKDONJSA-N
XLogP1.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 95582705
3-[(2S)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582702
4-[2-(3-cyanophenoxy)propanoyl]morpholine-2-carboxylic acid
CID 154750600
3-[(2S)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95290966
3-[(2S)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 129427727
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
3-[(2S)-1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95582724
3-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 56819838
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
3-[(2R)-1-[(2S)-2-(3-cyanophenoxy)propanoyl]piperidin-2-yl]propanoic acid
CID 124695393
2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile (CID 94199628) is 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile is C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCSCC1.
What is the InChIKey of 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile?
The InChIKey is IQKKBXUFBUOJGG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-11(14(17)16-5-7-19-8-6-16)18-13-4-2-3-12(9-13)10-15/h2-4,9,11H,5-8H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile?
3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 94199628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).