2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile

C11H8N2S — CID 710163

IUPAC2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile
SMILESCSc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2S/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChIKeyFHUZHCIAFDTIIK-UHFFFAOYSA-N
MW200.27 g/mol
LogP2.84
Rot. Bonds2

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

2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile (PubChem CID 710163) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile
PubChem CID710163
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile
SMILESCSc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C11H8N2S/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
InChIKeyFHUZHCIAFDTIIK-UHFFFAOYSA-N
XLogP2.84
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 52.84
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-methylsulfanylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile (CID 710163) is 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile is CSc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile?
The InChIKey is FHUZHCIAFDTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile?
2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile has a molecular weight of 200.27 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).