4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile

C12H16N2OS — CID 81051993

IUPAC4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(SC(C)CCO)c(C#N)c(C)n1
InChIInChI=1S/C12H16N2OS/c1-8-6-12(16-9(2)4-5-15)11(7-13)10(3)14-8/h6,9,15H,4-5H2,1-3H3
InChIKeyNFKQMTGZDAKKAC-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.43
Rot. Bonds4

About 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile

4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile (PubChem CID 81051993) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
PubChem CID81051993
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(SC(C)CCO)c(C#N)c(C)n1
InChIInChI=1S/C12H16N2OS/c1-8-6-12(16-9(2)4-5-15)11(7-13)10(3)14-8/h6,9,15H,4-5H2,1-3H3
InChIKeyNFKQMTGZDAKKAC-UHFFFAOYSA-N
XLogP2.43
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfanyl-2,6-dimethylpyridine-3-carbonitrile
CID 81052061
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
CID 81052236
2,6-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
CID 81052298
5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile
CID 66137864
2-(4-hydroxybutan-2-ylamino)-6-methylpyridine-4-carbonitrile
CID 114766557
5-(4-hydroxybutan-2-ylsulfanyl)pyridine-2-carbonitrile
CID 115489997
2,6-dimethyl-4-(3-methylbutylamino)pyridine-3-carbonitrile
CID 81042476
2,6-dimethyl-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 133396948
2,6-dimethyl-4-(pentan-2-ylamino)pyridine-3-carbonitrile
CID 81061203
3,5-difluoro-4-(4-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 81294069
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052450
N-[4-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]phenyl]acetamide
CID 81042138

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile (CID 81051993) is 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile is Cc1cc(SC(C)CCO)c(C#N)c(C)n1.
What is the InChIKey of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile?
The InChIKey is NFKQMTGZDAKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-6-12(16-9(2)4-5-15)11(7-13)10(3)14-8/h6,9,15H,4-5H2,1-3H3.
What are the key properties of 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile?
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 81051993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).