2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile

C11H12N2OS — CID 97313043

IUPAC2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
SMILESCCC(=O)[C@H](C)Sc1cc(C#N)ccn1
InChIInChI=1S/C11H12N2OS/c1-3-10(14)8(2)15-11-6-9(7-12)4-5-13-11/h4-6,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyOULDYUAWIYEJJR-QMMMGPOBSA-N
MW220.30 g/mol
LogP2.41
Rot. Bonds4

About 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile

2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 97313043) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
PubChem CID97313043
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile
SMILESCCC(=O)[C@H](C)Sc1cc(C#N)ccn1
InChIInChI=1S/C11H12N2OS/c1-3-10(14)8(2)15-11-6-9(7-12)4-5-13-11/h4-6,8H,3H2,1-2H3/t8-/m0/s1
InChIKeyOULDYUAWIYEJJR-QMMMGPOBSA-N
XLogP2.41
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-cyano-2-pyridinyl)sulfanyl]-N-pentan-2-ylpropanamide
CID 86997502
2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylpyridine-4-carbonitrile
CID 95634366
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 86997503
2-[(4-cyano-2-pyridinyl)sulfanyl]hexanoic acid
CID 107778906
(2R)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 129370764
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(4-methylsulfanylphenyl)propanamide
CID 129370832
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
CID 66136310
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 129370831
2-[(4-cyano-2-pyridinyl)sulfanyl]-N-[(3-methoxyphenyl)methyl]propanamide
CID 122140434
2-(2-methylbutylsulfanyl)pyridine-4-carbonitrile
CID 103747842
ethyl (3S)-1-[(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]propanoyl]piperidine-3-carboxylate
CID 129488479
2-[(4-cyano-2-pyridinyl)sulfanyl]-2-methylpropanoic acid
CID 81228307

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile (CID 97313043) is 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile is CCC(=O)[C@H](C)Sc1cc(C#N)ccn1.
What is the InChIKey of 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is OULDYUAWIYEJJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-3-10(14)8(2)15-11-6-9(7-12)4-5-13-11/h4-6,8H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile?
2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxopentan-2-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 97313043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).