6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile

C19H12ClNO2S — CID 54583291

IUPAC6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESCSc1ccc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C19H12ClNO2S/c1-24-14-6-2-12(3-7-14)4-8-15-16-10-13(20)5-9-18(16)23-19(22)17(15)11-21/h2-10H,1H3/b8-4+
InChIKeyBQEXGIQTEFKTCX-XBXARRHUSA-N
MW353.83 g/mol
LogP5.21
Rot. Bonds3

About 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile

6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile (PubChem CID 54583291) has the molecular formula C19H12ClNO2S and a molecular weight of 353.83 g/mol. Its IUPAC name is 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
PubChem CID54583291
Molecular FormulaC19H12ClNO2S
Molecular Weight353.83 g/mol
Exact Mass353.03
IUPAC Name6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile
SMILESCSc1ccc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc1
InChIInChI=1S/C19H12ClNO2S/c1-24-14-6-2-12(3-7-14)4-8-15-16-10-13(20)5-9-18(16)23-19(22)17(15)11-21/h2-10H,1H3/b8-4+
InChIKeyBQEXGIQTEFKTCX-XBXARRHUSA-N
XLogP5.21
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
6-chloro-2-oxo-4-[(E)-styryl]chromene-3-carbonitrile
CID 52918205
6-chloro-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 52918226
6-chloro-4-[(E)-2-(3-methoxyphenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 52918227
6-chloro-2-oxo-4-[(E)-2-(3-phenoxyphenyl)vinyl]chromene-3-carbonitrile
CID 52918229
6-chloro-4-[(E)-2-(4-chlorophenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54581255
6-Chloro-2-oxo-4-[2-(4-fluorophenyl)ethenyl]-2H-chromene-3-carbonitrile
CID 54582283
6-chloro-4-[(E)-2-(3-chlorophenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54582284
6-chloro-2-oxo-4-[(E)-2-(2-vinylphenyl)vinyl]chromene-3-carbonitrile
CID 54583292
6-chloro-4-[(E)-2-(4-methoxyphenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54584251
6-chloro-4-[(E)-2-(2-chlorophenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54585180
6-chloro-4-[(E)-2-(2-methoxyphenyl)vinyl]-2-oxo-chromene-3-carbonitrile
CID 54586171

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile (CID 54583291) is 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile is CSc1ccc(/C=C/c2c(C#N)c(=O)oc3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
The InChIKey is BQEXGIQTEFKTCX-XBXARRHUSA-N. The full InChI is InChI=1S/C19H12ClNO2S/c1-24-14-6-2-12(3-7-14)4-8-15-16-10-13(20)5-9-18(16)23-19(22)17(15)11-21/h2-10H,1H3/b8-4+.
What are the key properties of 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile?
6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile has a molecular weight of 353.83 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 54583291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).