2-(thian-4-ylidene)propanedinitrile

C8H8N2S — CID 53418403

IUPAC2-(thian-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCSCC1
InChIInChI=1S/C8H8N2S/c9-5-8(6-10)7-1-3-11-4-2-7/h1-4H2
InChIKeyFGZVXGMAJUXLLJ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.86
Rot. Bonds

About 2-(thian-4-ylidene)propanedinitrile

2-(thian-4-ylidene)propanedinitrile (PubChem CID 53418403) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-(thian-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(thian-4-ylidene)propanedinitrile
PubChem CID53418403
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name2-(thian-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CCSCC1
InChIInChI=1S/C8H8N2S/c9-5-8(6-10)7-1-3-11-4-2-7/h1-4H2
InChIKeyFGZVXGMAJUXLLJ-UHFFFAOYSA-N
XLogP1.86
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylidene)propanedinitrile?
The IUPAC name of 2-(thian-4-ylidene)propanedinitrile (CID 53418403) is 2-(thian-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(thian-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(thian-4-ylidene)propanedinitrile is N#CC(C#N)=C1CCSCC1.
What is the InChIKey of 2-(thian-4-ylidene)propanedinitrile?
The InChIKey is FGZVXGMAJUXLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c9-5-8(6-10)7-1-3-11-4-2-7/h1-4H2.
What are the key properties of 2-(thian-4-ylidene)propanedinitrile?
2-(thian-4-ylidene)propanedinitrile has a molecular weight of 164.23 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylidene)propanedinitrile is sourced from PubChem (CID 53418403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).