2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile

C11H8N2OS — CID 5328750

IUPAC2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile
SMILESCS(=O)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2OS/c1-15(14)11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChIKeyMVOSYVAMGLEZRZ-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.85
Rot. Bonds2

About 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile

2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile (PubChem CID 5328750) has the molecular formula C11H8N2OS and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile
PubChem CID5328750
Molecular FormulaC11H8N2OS
Molecular Weight216.26 g/mol
Exact Mass216.04
IUPAC Name2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile
SMILESCS(=O)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2OS/c1-15(14)11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChIKeyMVOSYVAMGLEZRZ-UHFFFAOYSA-N
XLogP1.85
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile (CID 5328750) is 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile is CS(=O)c1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile?
The InChIKey is MVOSYVAMGLEZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS/c1-15(14)11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3.
What are the key properties of 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile?
2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile has a molecular weight of 216.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfinylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 5328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).