2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C18H20N2O3S2 — CID 2942820

IUPAC2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C18H20N2O3S2/c1-13-8-14(2)20-18(17(13)9-19)24-10-16(21)12-25(22,23)11-15-6-4-3-5-7-15/h3-8,16,21H,10-12H2,1-2H3
InChIKeyQDRQBIVHYKDDIV-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.64
Rot. Bonds7

About 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2942820) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2942820
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Name2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C18H20N2O3S2/c1-13-8-14(2)20-18(17(13)9-19)24-10-16(21)12-25(22,23)11-15-6-4-3-5-7-15/h3-8,16,21H,10-12H2,1-2H3
InChIKeyQDRQBIVHYKDDIV-UHFFFAOYSA-N
XLogP2.64
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
2-[(2-Hydroxy-3-phenylmethanesulfonylpropyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
CID 2942329
2-(Methylsulfonyl)-4,6-diphenylnicotinonitrile
CID 893661
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857
4,6-Dimethyl-2-(2-methyl-benzylsulfanyl)-nicotinonitrile
CID 912926
6-Methyl-2-[2-(toluene-4-sulfonyl)-ethylsulfanyl]-4-trifluoromethyl-nicotinonitrile
CID 1089932
2-[2-(4-Chloro-phenylmethanesulfonyl)-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1160042
2-(Isobutylsulfanyl)-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]pyridine
CID 1487304
4,6-Dimethyl-3-[(2-methylphenyl)sulfonyl]-2-(propylsulfanyl)pyridine
CID 2768947
2-(Ethylsulfanyl)-4,6-dimethyl-3-[(2-methylphenyl)sulfonyl]pyridine
CID 2768958
2-({[(4-Tert-butylphenyl)sulfinyl]methyl}thio)-4,6-dimethylnicotinonitrile
CID 3243590

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 2942820) is 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(O)CS(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QDRQBIVHYKDDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-13-8-14(2)20-18(17(13)9-19)24-10-16(21)12-25(22,23)11-15-6-4-3-5-7-15/h3-8,16,21H,10-12H2,1-2H3.
What are the key properties of 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2942820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).