3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile

C14H18N2O2S — CID 43288860

IUPAC3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)CN2CCSCC2)c1
InChIInChI=1S/C14H18N2O2S/c15-9-12-2-1-3-14(8-12)18-11-13(17)10-16-4-6-19-7-5-16/h1-3,8,13,17H,4-7,10-11H2
InChIKeyAJTCYCVDHMHZHF-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.35
Rot. Bonds5

About 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile

3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile (PubChem CID 43288860) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
PubChem CID43288860
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)CN2CCSCC2)c1
InChIInChI=1S/C14H18N2O2S/c15-9-12-2-1-3-14(8-12)18-11-13(17)10-16-4-6-19-7-5-16/h1-3,8,13,17H,4-7,10-11H2
InChIKeyAJTCYCVDHMHZHF-UHFFFAOYSA-N
XLogP1.35
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
3-[2-hydroxy-3-(4-methyl-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 43288850
3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-hydroxypropoxy]benzonitrile
CID 115559886
(2R)-1-phenoxy-3-(1,4-thiazepan-4-yl)propan-2-ol
CID 97245429
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
3-[(2S)-2-hydroxy-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzonitrile
CID 53464112
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-(4-bromo-3-fluorophenoxy)-3-thiomorpholin-4-ylpropan-2-ol
CID 59563475

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile?
The IUPAC name of 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile (CID 43288860) is 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile.
What is the SMILES notation for 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile?
The canonical SMILES for 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile is N#Cc1cccc(OCC(O)CN2CCSCC2)c1.
What is the InChIKey of 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile?
The InChIKey is AJTCYCVDHMHZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-9-12-2-1-3-14(8-12)18-11-13(17)10-16-4-6-19-7-5-16/h1-3,8,13,17H,4-7,10-11H2.
What are the key properties of 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile?
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile is sourced from PubChem (CID 43288860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).