4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

C15H22N2S — CID 64709979

IUPAC4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccc(C)c(C)c1
InChIInChI=1S/C15H22N2S/c1-11-6-7-14(8-12(11)2)18-13(3)9-15(4,10-16)17-5/h6-8,13,17H,9H2,1-5H3
InChIKeySLQKDGPGYHHFDO-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.68
Rot. Bonds5

About 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile

4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 64709979) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
PubChem CID64709979
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Sc1ccc(C)c(C)c1
InChIInChI=1S/C15H22N2S/c1-11-6-7-14(8-12(11)2)18-13(3)9-15(4,10-16)17-5/h6-8,13,17H,9H2,1-5H3
InChIKeySLQKDGPGYHHFDO-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile (CID 64709979) is 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)Sc1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is SLQKDGPGYHHFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11-6-7-14(8-12(11)2)18-13(3)9-15(4,10-16)17-5/h6-8,13,17H,9H2,1-5H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile?
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 64709979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).