5-amino-2-methylsulfanylbenzonitrile

C8H8N2S — CID 2769184

IUPAC5-amino-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(N)cc1C#N
InChIInChI=1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
InChIKeyMISXQBNGUWSXCT-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.86
Rot. Bonds1

About 5-amino-2-methylsulfanylbenzonitrile

5-amino-2-methylsulfanylbenzonitrile (PubChem CID 2769184) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 5-amino-2-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-methylsulfanylbenzonitrile
PubChem CID2769184
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name5-amino-2-methylsulfanylbenzonitrile
SMILESCSc1ccc(N)cc1C#N
InChIInChI=1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3
InChIKeyMISXQBNGUWSXCT-UHFFFAOYSA-N
XLogP1.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.86
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 5-amino-2-methylsulfanylbenzonitrile?
The IUPAC name of 5-amino-2-methylsulfanylbenzonitrile (CID 2769184) is 5-amino-2-methylsulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-methylsulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-methylsulfanylbenzonitrile is CSc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-methylsulfanylbenzonitrile?
The InChIKey is MISXQBNGUWSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3.
What are the key properties of 5-amino-2-methylsulfanylbenzonitrile?
5-amino-2-methylsulfanylbenzonitrile has a molecular weight of 164.23 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methylsulfanylbenzonitrile is sourced from PubChem (CID 2769184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).