2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile

C15H14N2OS2 — CID 23451790

IUPAC2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile
SMILESCCSc1cc(N)ccc1S(=O)c1ccccc1C#N
InChIInChI=1S/C15H14N2OS2/c1-2-19-13-9-12(17)7-8-15(13)20(18)14-6-4-3-5-11(14)10-16/h3-9H,2,17H2,1H3
InChIKeyAYYJGJFRNXHUMB-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.42
Rot. Bonds4

About 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile

2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile (PubChem CID 23451790) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile.

Molecular Properties

Compound Name2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile
PubChem CID23451790
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile
SMILESCCSc1cc(N)ccc1S(=O)c1ccccc1C#N
InChIInChI=1S/C15H14N2OS2/c1-2-19-13-9-12(17)7-8-15(13)20(18)14-6-4-3-5-11(14)10-16/h3-9H,2,17H2,1H3
InChIKeyAYYJGJFRNXHUMB-UHFFFAOYSA-N
XLogP3.42
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile?
The IUPAC name of 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile (CID 23451790) is 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile.
What is the SMILES notation for 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile?
The canonical SMILES for 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile is CCSc1cc(N)ccc1S(=O)c1ccccc1C#N.
What is the InChIKey of 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile?
The InChIKey is AYYJGJFRNXHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-2-19-13-9-12(17)7-8-15(13)20(18)14-6-4-3-5-11(14)10-16/h3-9H,2,17H2,1H3.
What are the key properties of 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile?
2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile has a molecular weight of 302.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-ethylsulfanylphenyl)sulfinylbenzonitrile is sourced from PubChem (CID 23451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).