5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile

C12H13N3OS — CID 172625477

IUPAC5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile
SMILESCC[S@@](=O)c1cc(C(C)(C)C#N)cnc1C#N
InChIInChI=1S/C12H13N3OS/c1-4-17(16)11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3/t17-/m1/s1
InChIKeyRTLAXTLCJNSZSX-QGZVFWFLSA-N
MW247.32 g/mol
LogP1.88
Rot. Bonds3

About 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile

5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile (PubChem CID 172625477) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile
PubChem CID172625477
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile
SMILESCC[S@@](=O)c1cc(C(C)(C)C#N)cnc1C#N
InChIInChI=1S/C12H13N3OS/c1-4-17(16)11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3/t17-/m1/s1
InChIKeyRTLAXTLCJNSZSX-QGZVFWFLSA-N
XLogP1.88
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Ethyl-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]nicotinonitrile
CID 660204
2-(Cyanomethylsulfanyl)-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 1982375
[Ethyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]-lambda6-sulfanylidene]cyanamide
CID 76334702
5-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}-2-methylpyridine
CID 746677
2-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}pyridine
CID 777371
5-Cyano-6-methylpyridine-3-sulfonyl chloride
CID 119030848
4-Benzylsulfanylpyridine-2-carbonitrile
CID 483624
4-[(3-Methylphenyl)methylthio]pyridine-2-carbonitrile
CID 483633
4-[(4-Methylphenyl)methylthio]pyridine-2-carbonitrile
CID 483634
(2R)-1-oxo-2-pyridin-3-ylthiane-2-carbonitrile
CID 45266362
1-[3-Fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile
CID 15940493
2-Propan-2-yl-3-(2,2,2-trifluoroethylsulfinyl)pyridine
CID 18741285

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile?
The IUPAC name of 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile (CID 172625477) is 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile is CC[S@@](=O)c1cc(C(C)(C)C#N)cnc1C#N.
What is the InChIKey of 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile?
The InChIKey is RTLAXTLCJNSZSX-QGZVFWFLSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-4-17(16)11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile?
5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile has a molecular weight of 247.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopropan-2-yl)-3-[(R)-ethylsulfinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 172625477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).