2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C16H15BrN2OS — CID 3697572

IUPAC2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Br)cc2)c1C#N
InChIInChI=1S/C16H15BrN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyHGCQLTHZOUZWHY-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.46
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 3697572) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID3697572
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Br)cc2)c1C#N
InChIInChI=1S/C16H15BrN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3
InChIKeyHGCQLTHZOUZWHY-UHFFFAOYSA-N
XLogP4.46
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Chlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 2055113
4-Methoxymethyl-6-methyl-2-(4-nitro-benzylsulfanyl)-nicotinonitrile
CID 2721395
2-((2-Chlorobenzyl)thio)-4-(methoxymethyl)-6-methylnicotinonitrile
CID 708959
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-(4-Fluoro-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 3141842
2-(4-bromophenyl)-N-(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}ethyl)-N,N-dimethyl-2-oxoethanaminium
CID 16193314
2-{[2-(Dimethylamino)ethyl]sulfanyl}-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 729405
2-[(4-Bromophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 694429
4-(Methoxymethyl)-6-methyl-2-(methylsulfanyl)pyridine-3-carbonitrile
CID 697562
2-(Ethylsulfanyl)-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 684187

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 3697572) is 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCc2ccc(Br)cc2)c1C#N.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is HGCQLTHZOUZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-11-7-13(9-20-2)15(8-18)16(19-11)21-10-12-3-5-14(17)6-4-12/h3-7H,9-10H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 363.28 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3697572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).