2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile

C15H12N2OS — CID 95634366

IUPAC2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1
InChIInChI=1S/C15H12N2OS/c1-11(15(18)13-5-3-2-4-6-13)19-14-9-12(10-16)7-8-17-14/h2-9,11H,1H3/t11-/m0/s1
InChIKeyAGUOKWSOEMPAHD-NSHDSACASA-N
MW268.34 g/mol
LogP3.32
Rot. Bonds4

About 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile

2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 95634366) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
PubChem CID95634366
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1
InChIInChI=1S/C15H12N2OS/c1-11(15(18)13-5-3-2-4-6-13)19-14-9-12(10-16)7-8-17-14/h2-9,11H,1H3/t11-/m0/s1
InChIKeyAGUOKWSOEMPAHD-NSHDSACASA-N
XLogP3.32
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
CID 97313043
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 129370831
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-pentan-2-ylpropanamide
CID 86997502
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
(2R)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 129370764
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 86997503
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide
CID 129370832
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 122140434
2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
CID 107778906
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetic acid
CID 107778903

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile (CID 95634366) is 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile is C[C@H](Sc1cc(C#N)ccn1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is AGUOKWSOEMPAHD-NSHDSACASA-N. The full InChI is InChI=1S/C15H12N2OS/c1-11(15(18)13-5-3-2-4-6-13)19-14-9-12(10-16)7-8-17-14/h2-9,11H,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile?
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 95634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).