2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile

C12H16N2O2S — CID 110897941

IUPAC2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile
SMILESCC(C)OCC(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C12H16N2O2S/c1-9(2)16-7-11(15)8-17-12-5-10(6-13)3-4-14-12/h3-5,9,11,15H,7-8H2,1-2H3
InChIKeyPZMCEHQMIYBVSF-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.83
Rot. Bonds6

About 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile

2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile (PubChem CID 110897941) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile
PubChem CID110897941
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile
SMILESCC(C)OCC(O)CSc1cc(C#N)ccn1
InChIInChI=1S/C12H16N2O2S/c1-9(2)16-7-11(15)8-17-12-5-10(6-13)3-4-14-12/h3-5,9,11,15H,7-8H2,1-2H3
InChIKeyPZMCEHQMIYBVSF-UHFFFAOYSA-N
XLogP1.83
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]sulfanylbenzonitrile
CID 97244805
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
2-[3-[benzyl(methyl)amino]-2-hydroxypropyl]sulfanylpyridine-4-carbonitrile
CID 110923208
2-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]sulfanylpyridine-4-carbonitrile
CID 110897936
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
1-phenylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670968
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
1-(2,5-dimethylphenyl)sulfanyl-3-propan-2-yloxypropan-2-ol
CID 60670816
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
2-[2-[(4-cyano-2-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 107778880

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile (CID 110897941) is 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile is CC(C)OCC(O)CSc1cc(C#N)ccn1.
What is the InChIKey of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile?
The InChIKey is PZMCEHQMIYBVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(2)16-7-11(15)8-17-12-5-10(6-13)3-4-14-12/h3-5,9,11,15H,7-8H2,1-2H3.
What are the key properties of 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile?
2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-propan-2-yloxypropyl)sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 110897941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).