2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile

C13H9NO3S — CID 164617132

IUPAC2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile
SMILESCS(=O)/C=C/c1cc(=O)c2cc(C#N)ccc2o1
InChIInChI=1S/C13H9NO3S/c1-18(16)5-4-10-7-12(15)11-6-9(8-14)2-3-13(11)17-10/h2-7H,1H3/b5-4+
InChIKeyREINZECOSKAROL-SNAWJCMRSA-N
MW259.29 g/mol
LogP2.01
Rot. Bonds2

About 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile

2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile (PubChem CID 164617132) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile
PubChem CID164617132
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile
SMILESCS(=O)/C=C/c1cc(=O)c2cc(C#N)ccc2o1
InChIInChI=1S/C13H9NO3S/c1-18(16)5-4-10-7-12(15)11-6-9(8-14)2-3-13(11)17-10/h2-7H,1H3/b5-4+
InChIKeyREINZECOSKAROL-SNAWJCMRSA-N
XLogP2.01
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-2-(2-methylsulfinylethenyl)chromen-4-one
CID 162819321
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
CID 164611357
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
CID 164622028
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
8-methyldibenzofuran-2-carbonitrile
CID 118232593
4-oxo-2-(2-propan-2-yloxyphenyl)chromene-6-carbonitrile
CID 21325038
6-methyl-2-[(E)-2-phenylethenyl]chromen-4-one
CID 11499910
8-fluorodibenzofuran-2-carbonitrile
CID 153329356
8-cyanodibenzofuran-2-carboxamide
CID 69260878
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
7-cyano-4-oxochromene-2-carboxylic acid
CID 151758187
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-hydroxychromen-4-one
CID 69269215

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile?
The IUPAC name of 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile (CID 164617132) is 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile.
What is the SMILES notation for 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile?
The canonical SMILES for 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile is CS(=O)/C=C/c1cc(=O)c2cc(C#N)ccc2o1.
What is the InChIKey of 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile?
The InChIKey is REINZECOSKAROL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-18(16)5-4-10-7-12(15)11-6-9(8-14)2-3-13(11)17-10/h2-7H,1H3/b5-4+.
What are the key properties of 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile?
2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile is sourced from PubChem (CID 164617132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).