2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile

C12H16N2O3S — CID 166815579

IUPAC2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILESCCSc1cc(OC(C)(C)C#N)cnc1C(O)O
InChIInChI=1S/C12H16N2O3S/c1-4-18-9-5-8(17-12(2,3)7-13)6-14-10(9)11(15)16/h5-6,11,15-16H,4H2,1-3H3
InChIKeyZMWSVSCALCQDAD-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.86
Rot. Bonds5

About 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile

2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile (PubChem CID 166815579) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile
PubChem CID166815579
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile
SMILESCCSc1cc(OC(C)(C)C#N)cnc1C(O)O
InChIInChI=1S/C12H16N2O3S/c1-4-18-9-5-8(17-12(2,3)7-13)6-14-10(9)11(15)16/h5-6,11,15-16H,4H2,1-3H3
InChIKeyZMWSVSCALCQDAD-UHFFFAOYSA-N
XLogP1.86
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(2-Ethylsulfanylethoxy)-2-pyridinyl]methanol
CID 75448192
[5-[2-(Diethylamino)ethoxy]-3-fluoro-2-pyridinyl]methanol
CID 135371118
5-(2-Fluoropropoxy)-3-methylsulfanyl-2-prop-1-en-2-ylpyridine
CID 142460929
5-(2-Fluoro-2-methylpropoxy)-3-methylsulfanyl-2-prop-1-en-2-ylpyridine
CID 142460964
[5-[2-[Tert-butyl(methyl)amino]ethoxy]-3-fluoro-2-pyridinyl]methanol
CID 142465494
[5-[2-(Trifluoromethylsulfanyl)ethoxy]-2-pyridinyl]methanol
CID 116616379
(5-((2-Propylthiazol-4-yl)methoxy)pyridin-2-yl)methanol
CID 71862201
(2,3-Dihydro-[1,4]oxathiino[2,3-C]pyridin-7-YL)methanol
CID 67424827
3-Methoxy-5-methylsulfanylpyridine-2-carbonitrile
CID 68100107
5-Methylsulfanyl-3-propan-2-yloxypyridine-2-carbonitrile
CID 68100123
5H-[1,4]oxathiepino[6,5-b]pyridin-8-yl hydrogen carbonate
CID 69698744
4-[[6-(Hydroxymethyl)-3-pyridinyl]oxy]butanenitrile
CID 79794537

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile?
The IUPAC name of 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile (CID 166815579) is 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile is CCSc1cc(OC(C)(C)C#N)cnc1C(O)O.
What is the InChIKey of 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile?
The InChIKey is ZMWSVSCALCQDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-18-9-5-8(17-12(2,3)7-13)6-14-10(9)11(15)16/h5-6,11,15-16H,4H2,1-3H3.
What are the key properties of 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile?
2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile has a molecular weight of 268.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dihydroxymethyl)-5-ethylsulfanyl-3-pyridinyl]oxy]-2-methylpropanenitrile is sourced from PubChem (CID 166815579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).