4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile

C15H20N2O2S — CID 107295726

IUPAC4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCC2CCSC2)cc1
InChIInChI=1S/C15H20N2O2S/c16-7-12-1-3-15(4-2-12)19-10-14(18)9-17-8-13-5-6-20-11-13/h1-4,13-14,17-18H,5-6,8-11H2
InChIKeyMEBMDEWIDQISLW-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.64
Rot. Bonds7

About 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile

4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile (PubChem CID 107295726) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile
PubChem CID107295726
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CNCC2CCSC2)cc1
InChIInChI=1S/C15H20N2O2S/c16-7-12-1-3-15(4-2-12)19-10-14(18)9-17-8-13-5-6-20-11-13/h1-4,13-14,17-18H,5-6,8-11H2
InChIKeyMEBMDEWIDQISLW-UHFFFAOYSA-N
XLogP1.64
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenoxy)-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166000
4-[2-hydroxy-3-[(1-methylpyrrolidin-3-yl)methylamino]propoxy]benzonitrile
CID 60909247
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
1-ethoxy-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166431
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[(2R)-3-[[(2R)-4-ethylmorpholin-2-yl]methylamino]-2-hydroxypropoxy]benzonitrile
CID 100844104
3-[2-hydroxy-3-[(3-hydroxycyclopentyl)methylamino]propoxy]benzonitrile
CID 106129921
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 56814710
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile (CID 107295726) is 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile is N#Cc1ccc(OCC(O)CNCC2CCSC2)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile?
The InChIKey is MEBMDEWIDQISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c16-7-12-1-3-15(4-2-12)19-10-14(18)9-17-8-13-5-6-20-11-13/h1-4,13-14,17-18H,5-6,8-11H2.
What are the key properties of 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile?
4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile has a molecular weight of 292.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(thiolan-3-ylmethylamino)propoxy]benzonitrile is sourced from PubChem (CID 107295726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).