(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C19H15NO3S — CID 725717

IUPAC(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C19H15NO3S/c1-14-6-8-17(9-7-14)24(21,22)18(12-20)11-15-10-16-4-2-3-5-19(16)23-13-15/h2-11H,13H2,1H3/b18-11+
InChIKeyBJSSLTWRIWRNHL-WOJGMQOQSA-N
MW337.40 g/mol
LogP3.65
Rot. Bonds3

About (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 725717) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID725717
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C/C2=Cc3ccccc3OC2)cc1
InChIInChI=1S/C19H15NO3S/c1-14-6-8-17(9-7-14)24(21,22)18(12-20)11-15-10-16-4-2-3-5-19(16)23-13-15/h2-11H,13H2,1H3/b18-11+
InChIKeyBJSSLTWRIWRNHL-WOJGMQOQSA-N
XLogP3.65
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
2-Methoxy-4-(2-methoxyphenylthio)benzonitrile
CID 44565206
2-(2-Hydroxy-3-((4-methylphenyl)sulfonyl)propoxy)benzonitrile
CID 4315612
1-Methyl-4-[(4-phenoxyphenyl)sulfonyl]benzene
CID 759355
N-{[4-(Benzyloxy)phenyl](methyl)-lambda4-sulfanylidene}-4-methylbenzenesulfonamide
CID 9583267
3-[2-(Benzyloxy)phenyl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 2304323
10,10-Dioxo-10H-10lambda*6*-phenoxathiine-3-carbonitrile
CID 10539063
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
4-Methyl-phenoxathiine 10,10-dioxide
CID 44307520
2-[3-(Benzenesulfonyl)-2-hydroxypropoxy]benzonitrile
CID 3251179
4-{2-Hydroxy-3-[(4-methylphenyl)sulfonyl]propoxy}benzenecarbonitrile
CID 5176824
2-Fluoro-6-(4-(methylsulfinyl)phenoxy)benzonitrile
CID 621417

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 725717) is (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C/C2=Cc3ccccc3OC2)cc1.
What is the InChIKey of (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is BJSSLTWRIWRNHL-WOJGMQOQSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-14-6-8-17(9-7-14)24(21,22)18(12-20)11-15-10-16-4-2-3-5-19(16)23-13-15/h2-11H,13H2,1H3/b18-11+.
What are the key properties of (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 337.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2H-chromen-3-yl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 725717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).