2-(2-phenylthiochromen-4-ylidene)propanedinitrile

C18H10N2S — CID 763674

IUPAC2-(2-phenylthiochromen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H10N2S/c19-11-14(12-20)16-10-18(13-6-2-1-3-7-13)21-17-9-5-4-8-15(16)17/h1-10H
InChIKeyFYPYSCFVKQPXNL-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.63
Rot. Bonds1

About 2-(2-phenylthiochromen-4-ylidene)propanedinitrile

2-(2-phenylthiochromen-4-ylidene)propanedinitrile (PubChem CID 763674) has the molecular formula C18H10N2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(2-phenylthiochromen-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-phenylthiochromen-4-ylidene)propanedinitrile
PubChem CID763674
Molecular FormulaC18H10N2S
Molecular Weight286.36 g/mol
Exact Mass286.06
IUPAC Name2-(2-phenylthiochromen-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C18H10N2S/c19-11-14(12-20)16-10-18(13-6-2-1-3-7-13)21-17-9-5-4-8-15(16)17/h1-10H
InChIKeyFYPYSCFVKQPXNL-UHFFFAOYSA-N
XLogP4.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.63
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-(2-phenylthiochromen-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2-phenylthiochromen-4-ylidene)propanedinitrile (CID 763674) is 2-(2-phenylthiochromen-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-phenylthiochromen-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-phenylthiochromen-4-ylidene)propanedinitrile is N#CC(C#N)=C1C=C(c2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-(2-phenylthiochromen-4-ylidene)propanedinitrile?
The InChIKey is FYPYSCFVKQPXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2S/c19-11-14(12-20)16-10-18(13-6-2-1-3-7-13)21-17-9-5-4-8-15(16)17/h1-10H.
What are the key properties of 2-(2-phenylthiochromen-4-ylidene)propanedinitrile?
2-(2-phenylthiochromen-4-ylidene)propanedinitrile has a molecular weight of 286.36 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylthiochromen-4-ylidene)propanedinitrile is sourced from PubChem (CID 763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).