2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile

C11H8N2S2 — CID 10977339

IUPAC2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
SMILESCSC(Sc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C11H8N2S2/c1-14-11(9(7-12)8-13)15-10-5-3-2-4-6-10/h2-6H,1H3
InChIKeyWZIGTXHCAWSNJW-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.40
Rot. Bonds3

About 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile

2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile (PubChem CID 10977339) has the molecular formula C11H8N2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
PubChem CID10977339
Molecular FormulaC11H8N2S2
Molecular Weight232.33 g/mol
Exact Mass232.01
IUPAC Name2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
SMILESCSC(Sc1ccccc1)=C(C#N)C#N
InChIInChI=1S/C11H8N2S2/c1-14-11(9(7-12)8-13)15-10-5-3-2-4-6-10/h2-6H,1H3
InChIKeyWZIGTXHCAWSNJW-UHFFFAOYSA-N
XLogP3.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', '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-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile?
The IUPAC name of 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile (CID 10977339) is 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile is CSC(Sc1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile?
The InChIKey is WZIGTXHCAWSNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S2/c1-14-11(9(7-12)8-13)15-10-5-3-2-4-6-10/h2-6H,1H3.
What are the key properties of 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile?
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile has a molecular weight of 232.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile is sourced from PubChem (CID 10977339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).