2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C19H22N2S — CID 866024

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N2S/c1-13-10-14(2)21-18(17(13)11-20)22-12-15-6-8-16(9-7-15)19(3,4)5/h6-10H,12H2,1-5H3
InChIKeyZOMPBPOULYNFMX-UHFFFAOYSA-N
MW310.47 g/mol
LogP5.16
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 866024) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID866024
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N2S/c1-13-10-14(2)21-18(17(13)11-20)22-12-15-6-8-16(9-7-15)19(3,4)5/h6-10H,12H2,1-5H3
InChIKeyZOMPBPOULYNFMX-UHFFFAOYSA-N
XLogP5.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 866024) is 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ZOMPBPOULYNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-13-10-14(2)21-18(17(13)11-20)22-12-15-6-8-16(9-7-15)19(3,4)5/h6-10H,12H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 310.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 866024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).