2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile

C20H12N2OS — CID 88646108

IUPAC2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)S(=O)C(c2ccccc2)=C1
InChIInChI=1S/C20H12N2OS/c21-13-18(14-22)17-11-19(15-7-3-1-4-8-15)24(23)20(12-17)16-9-5-2-6-10-16/h1-12H
InChIKeyVNMJQFRKKLTSMM-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.17
Rot. Bonds2

About 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile

2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile (PubChem CID 88646108) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile
PubChem CID88646108
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)S(=O)C(c2ccccc2)=C1
InChIInChI=1S/C20H12N2OS/c21-13-18(14-22)17-11-19(15-7-3-1-4-8-15)24(23)20(12-17)16-9-5-2-6-10-16/h1-12H
InChIKeyVNMJQFRKKLTSMM-UHFFFAOYSA-N
XLogP4.17
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.17
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-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile (CID 88646108) is 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile is N#CC(C#N)=C1C=C(c2ccccc2)S(=O)C(c2ccccc2)=C1.
What is the InChIKey of 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile?
The InChIKey is VNMJQFRKKLTSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c21-13-18(14-22)17-11-19(15-7-3-1-4-8-15)24(23)20(12-17)16-9-5-2-6-10-16/h1-12H.
What are the key properties of 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile?
2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile has a molecular weight of 328.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-2,6-diphenylthiopyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 88646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).