4-(1-cyano-2-sulfanylideneethenyl)benzonitrile

C10H4N2S — CID 102414946

IUPAC4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
SMILESN#CC(=C=S)c1ccc(C#N)cc1
InChIInChI=1S/C10H4N2S/c11-5-8-1-3-9(4-2-8)10(6-12)7-13/h1-4H
InChIKeyOSSKHTRCIRCPBX-UHFFFAOYSA-N
MW184.22 g/mol
LogP2.06
Rot. Bonds1

About 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile

4-(1-cyano-2-sulfanylideneethenyl)benzonitrile (PubChem CID 102414946) has the molecular formula C10H4N2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
PubChem CID102414946
Molecular FormulaC10H4N2S
Molecular Weight184.22 g/mol
Exact Mass184.01
IUPAC Name4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
SMILESN#CC(=C=S)c1ccc(C#N)cc1
InChIInChI=1S/C10H4N2S/c11-5-8-1-3-9(4-2-8)10(6-12)7-13/h1-4H
InChIKeyOSSKHTRCIRCPBX-UHFFFAOYSA-N
XLogP2.06
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile?
The IUPAC name of 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile (CID 102414946) is 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile.
What is the SMILES notation for 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile?
The canonical SMILES for 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile is N#CC(=C=S)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile?
The InChIKey is OSSKHTRCIRCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2S/c11-5-8-1-3-9(4-2-8)10(6-12)7-13/h1-4H.
What are the key properties of 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile?
4-(1-cyano-2-sulfanylideneethenyl)benzonitrile has a molecular weight of 184.22 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyano-2-sulfanylideneethenyl)benzonitrile is sourced from PubChem (CID 102414946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).