2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C14H18N2OS — CID 743792

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C14H18N2OS/c1-9-6-10(2)16-13(11(9)7-15)18-8-12(17)14(3,4)5/h6H,8H2,1-5H3
InChIKeyPZHGPUCWQNDUHH-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.28
Rot. Bonds3

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 743792) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID743792
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1
InChIInChI=1S/C14H18N2OS/c1-9-6-10(2)16-13(11(9)7-15)18-8-12(17)14(3,4)5/h6H,8H2,1-5H3
InChIKeyPZHGPUCWQNDUHH-UHFFFAOYSA-N
XLogP3.28
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
4,6-Dimethyl-2-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carbonitrile
CID 919961
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
4,6-Dimethyl-2-(2-piperidylethylthio)pyridine-3-carbonitrile
CID 725545
Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N,N-diethylacetamide
CID 744025
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid methyl ester
CID 645576
2-(3-Cyano-6-methyl-4-phenyl-pyridin-2-ylsulfanyl)-acetamide
CID 648486
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 743792) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)C(C)(C)C)n1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is PZHGPUCWQNDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-6-10(2)16-13(11(9)7-15)18-8-12(17)14(3,4)5/h6H,8H2,1-5H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 743792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).