2-[bis(benzylsulfanyl)methylidene]propanedinitrile

C18H14N2S2 — CID 682783

IUPAC2-[bis(benzylsulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H14N2S2/c19-11-17(12-20)18(21-13-15-7-3-1-4-8-15)22-14-16-9-5-2-6-10-16/h1-10H,13-14H2
InChIKeyJPFFLTWFOKQZFP-UHFFFAOYSA-N
MW322.46 g/mol
LogP5.11
Rot. Bonds6

About 2-[bis(benzylsulfanyl)methylidene]propanedinitrile

2-[bis(benzylsulfanyl)methylidene]propanedinitrile (PubChem CID 682783) has the molecular formula C18H14N2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 2-[bis(benzylsulfanyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[bis(benzylsulfanyl)methylidene]propanedinitrile
PubChem CID682783
Molecular FormulaC18H14N2S2
Molecular Weight322.46 g/mol
Exact Mass322.06
IUPAC Name2-[bis(benzylsulfanyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H14N2S2/c19-11-17(12-20)18(21-13-15-7-3-1-4-8-15)22-14-16-9-5-2-6-10-16/h1-10H,13-14H2
InChIKeyJPFFLTWFOKQZFP-UHFFFAOYSA-N
XLogP5.11
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.46
LogP ≤ 55.11
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-[bis(benzylsulfanyl)methylidene]propanedinitrile?
The IUPAC name of 2-[bis(benzylsulfanyl)methylidene]propanedinitrile (CID 682783) is 2-[bis(benzylsulfanyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[bis(benzylsulfanyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[bis(benzylsulfanyl)methylidene]propanedinitrile is N#CC(C#N)=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 2-[bis(benzylsulfanyl)methylidene]propanedinitrile?
The InChIKey is JPFFLTWFOKQZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S2/c19-11-17(12-20)18(21-13-15-7-3-1-4-8-15)22-14-16-9-5-2-6-10-16/h1-10H,13-14H2.
What are the key properties of 2-[bis(benzylsulfanyl)methylidene]propanedinitrile?
2-[bis(benzylsulfanyl)methylidene]propanedinitrile has a molecular weight of 322.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(benzylsulfanyl)methylidene]propanedinitrile is sourced from PubChem (CID 682783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).