2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile

C12H16N2S — CID 116998595

IUPAC2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile
SMILESCSc1cc(C(C#N)C(C)C)ccc1N
InChIInChI=1S/C12H16N2S/c1-8(2)10(7-13)9-4-5-11(14)12(6-9)15-3/h4-6,8,10H,14H2,1-3H3
InChIKeyJUPCHNOIEBTAIT-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.25
Rot. Bonds3

About 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile

2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile (PubChem CID 116998595) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile
PubChem CID116998595
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile
SMILESCSc1cc(C(C#N)C(C)C)ccc1N
InChIInChI=1S/C12H16N2S/c1-8(2)10(7-13)9-4-5-11(14)12(6-9)15-3/h4-6,8,10H,14H2,1-3H3
InChIKeyJUPCHNOIEBTAIT-UHFFFAOYSA-N
XLogP3.25
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile?
The IUPAC name of 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile (CID 116998595) is 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile is CSc1cc(C(C#N)C(C)C)ccc1N.
What is the InChIKey of 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile?
The InChIKey is JUPCHNOIEBTAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8(2)10(7-13)9-4-5-11(14)12(6-9)15-3/h4-6,8,10H,14H2,1-3H3.
What are the key properties of 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile?
2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile has a molecular weight of 220.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-methylsulfanylphenyl)-3-methylbutanenitrile is sourced from PubChem (CID 116998595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).