4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile

C23H15NOS — CID 2818332

IUPAC4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2c(-c3ccccc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C23H15NOS/c24-15-17-12-10-16(11-13-17)14-20-22(25)19-8-4-5-9-21(19)26-23(20)18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyFAJAPEKQWGLSRY-UHFFFAOYSA-N
MW353.45 g/mol
LogP5.39
Rot. Bonds3

About 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile

4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile (PubChem CID 2818332) has the molecular formula C23H15NOS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile
PubChem CID2818332
Molecular FormulaC23H15NOS
Molecular Weight353.45 g/mol
Exact Mass353.09
IUPAC Name4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cc2c(-c3ccccc3)sc3ccccc3c2=O)cc1
InChIInChI=1S/C23H15NOS/c24-15-17-12-10-16(11-13-17)14-20-22(25)19-8-4-5-9-21(19)26-23(20)18-6-2-1-3-7-18/h1-13H,14H2
InChIKeyFAJAPEKQWGLSRY-UHFFFAOYSA-N
XLogP5.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.45
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile (CID 2818332) is 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile is N#Cc1ccc(Cc2c(-c3ccccc3)sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile?
The InChIKey is FAJAPEKQWGLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NOS/c24-15-17-12-10-16(11-13-17)14-20-22(25)19-8-4-5-9-21(19)26-23(20)18-6-2-1-3-7-18/h1-13H,14H2.
What are the key properties of 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile?
4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile has a molecular weight of 353.45 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-phenylthiochromen-3-yl)methyl]benzonitrile is sourced from PubChem (CID 2818332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).