4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile

C23H19NS — CID 102175020

IUPAC4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile
SMILESCSc1cc(-c2ccc(C)cc2)cc(/C=C/c2ccccc2)c1C#N
InChIInChI=1S/C23H19NS/c1-17-8-11-19(12-9-17)21-14-20(22(16-24)23(15-21)25-2)13-10-18-6-4-3-5-7-18/h3-15H,1-2H3/b13-10+
InChIKeyAGIRPEUTFCYJEZ-JLHYYAGUSA-N
MW341.48 g/mol
LogP6.43
Rot. Bonds4

About 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile

4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile (PubChem CID 102175020) has the molecular formula C23H19NS and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile
PubChem CID102175020
Molecular FormulaC23H19NS
Molecular Weight341.48 g/mol
Exact Mass341.12
IUPAC Name4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile
SMILESCSc1cc(-c2ccc(C)cc2)cc(/C=C/c2ccccc2)c1C#N
InChIInChI=1S/C23H19NS/c1-17-8-11-19(12-9-17)21-14-20(22(16-24)23(15-21)25-2)13-10-18-6-4-3-5-7-18/h3-15H,1-2H3/b13-10+
InChIKeyAGIRPEUTFCYJEZ-JLHYYAGUSA-N
XLogP6.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile
CID 2767492
2-methylsulfanyl-4-phenylbenzonitrile
CID 11528692
3-[2-(4-methylphenyl)ethenyl]benzene-1,2-dicarbonitrile
CID 67854033
2-ethyl-6-methylsulfanyl-4-[4-[(E)-2-phenylethenyl]phenyl]phenol
CID 23597048
4-[6-[6-(4-cyanophenyl)-5-methyl-3-pyridinyl]-5-[(E)-2-phenylethenyl]-3-pyridinyl]benzonitrile
CID 118352544
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
2,4,6-tris[(E)-2-(4-methylphenyl)ethenyl]benzene-1,3,5-tricarbonitrile
CID 101132259
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
2,6-dimethyl-4-[4-(4-methylphenyl)phenyl]benzonitrile
CID 59975018
2,4-dimethyl-1-[(E)-2-phenylethenyl]benzene
CID 15751246
4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
CID 143368979
2,6-bis[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracene-9,10-dicarbonitrile
CID 89372299

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile?
The IUPAC name of 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile (CID 102175020) is 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile?
The canonical SMILES for 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile is CSc1cc(-c2ccc(C)cc2)cc(/C=C/c2ccccc2)c1C#N.
What is the InChIKey of 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile?
The InChIKey is AGIRPEUTFCYJEZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H19NS/c1-17-8-11-19(12-9-17)21-14-20(22(16-24)23(15-21)25-2)13-10-18-6-4-3-5-7-18/h3-15H,1-2H3/b13-10+.
What are the key properties of 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile?
4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile has a molecular weight of 341.48 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-methylsulfanyl-6-[(E)-2-phenylethenyl]benzonitrile is sourced from PubChem (CID 102175020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).