2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C17H17ClN2O2S — CID 2942760

IUPAC2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN2O2S/c1-11-7-12(2)20-17(16(11)8-19)23-10-14(21)9-22-15-5-3-13(18)4-6-15/h3-7,14,21H,9-10H2,1-2H3
InChIKeyAVSJCGCMGCFAMM-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.76
Rot. Bonds6

About 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2942760) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2942760
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H17ClN2O2S/c1-11-7-12(2)20-17(16(11)8-19)23-10-14(21)9-22-15-5-3-13(18)4-6-15/h3-7,14,21H,9-10H2,1-2H3
InChIKeyAVSJCGCMGCFAMM-UHFFFAOYSA-N
XLogP3.76
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 74616428
2-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 31575908
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4-phenyl-6-thiophen-2-ylpyridine-3-carbonitrile
CID 3355899
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2942820
2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 47555877
3-[3-(4-chlorophenyl)sulfanyl-2-hydroxypropyl]sulfanyl-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 23796425
2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3338001
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 110887805
4-[3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410363
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 2942760) is 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(O)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is AVSJCGCMGCFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11-7-12(2)20-17(16(11)8-19)23-10-14(21)9-22-15-5-3-13(18)4-6-15/h3-7,14,21H,9-10H2,1-2H3.
What are the key properties of 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 348.86 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-2-hydroxypropyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2942760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).