2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile

C14H18N2O2S — CID 103062924

IUPAC2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNC1CCSC1
InChIInChI=1S/C14H18N2O2S/c15-7-11-3-1-2-4-14(11)18-9-13(17)8-16-12-5-6-19-10-12/h1-4,12-13,16-17H,5-6,8-10H2
InChIKeyMSQFCYHHIYWDSG-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.39
Rot. Bonds6

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

2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile (PubChem CID 103062924) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile
PubChem CID103062924
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNC1CCSC1
InChIInChI=1S/C14H18N2O2S/c15-7-11-3-1-2-4-14(11)18-9-13(17)8-16-12-5-6-19-10-12/h1-4,12-13,16-17H,5-6,8-10H2
InChIKeyMSQFCYHHIYWDSG-UHFFFAOYSA-N
XLogP1.39
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-hydroxy-3-(oxan-3-ylamino)propoxy]benzonitrile
CID 63363298
2-[3-[[(1S)-1-cyclopentylethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 81390213
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
(2S)-1-[(1S)-1-phenylethoxy]-3-[[(3R)-thiolan-3-yl]amino]propan-2-ol
CID 97321907
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
CID 113303744
2-[2-hydroxy-3-[2-(oxolan-2-yl)ethylamino]propoxy]benzonitrile
CID 61039506
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
2-(2-cyanophenoxy)-N-(thian-4-yl)acetamide
CID 115599761
2-(2-cyanophenoxy)-N-(thian-3-yl)acetamide
CID 115674794
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile (CID 103062924) is 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNC1CCSC1.
What is the InChIKey of 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile?
The InChIKey is MSQFCYHHIYWDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-7-11-3-1-2-4-14(11)18-9-13(17)8-16-12-5-6-19-10-12/h1-4,12-13,16-17H,5-6,8-10H2.
What are the key properties of 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile?
2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(thiolan-3-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 103062924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).