[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate

C14H12O5S — CID 164611357

IUPAC[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2oc(/C=C/S(C)=O)cc(=O)c2c1
InChIInChI=1S/C14H12O5S/c1-9(15)18-10-3-4-14-12(7-10)13(16)8-11(19-14)5-6-20(2)17/h3-8H,1-2H3/b6-5+
InChIKeyFKSREXHJRBUBJU-AATRIKPKSA-N
MW292.31 g/mol
LogP2.07
Rot. Bonds3

About [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate

[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate (PubChem CID 164611357) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
PubChem CID164611357
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate
SMILESCC(=O)Oc1ccc2oc(/C=C/S(C)=O)cc(=O)c2c1
InChIInChI=1S/C14H12O5S/c1-9(15)18-10-3-4-14-12(7-10)13(16)8-11(19-14)5-6-20(2)17/h3-8H,1-2H3/b6-5+
InChIKeyFKSREXHJRBUBJU-AATRIKPKSA-N
XLogP2.07
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
CID 164622028
6-methoxy-2-[(E)-2-methylsulfinylethenyl]chromen-4-one
CID 122182004
6-methoxy-2-(2-methylsulfinylethenyl)chromen-4-one
CID 162819321
2-[(E)-2-methylsulfinylethenyl]-4-oxochromene-6-carbonitrile
CID 164617132
(4-oxochromen-6-yl) acetate
CID 119082318
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
(4-oxochromen-7-yl) acetate
CID 20979816
(2-oxo-3H-1,3-benzoxazol-5-yl) acetate
CID 175493063
6-chloro-2-[(E)-2-(dimethylamino)ethenyl]chromen-4-one
CID 639090

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate?
The IUPAC name of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate (CID 164611357) is [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate.
What is the SMILES notation for [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate?
The canonical SMILES for [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate is CC(=O)Oc1ccc2oc(/C=C/S(C)=O)cc(=O)c2c1.
What is the InChIKey of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate?
The InChIKey is FKSREXHJRBUBJU-AATRIKPKSA-N. The full InChI is InChI=1S/C14H12O5S/c1-9(15)18-10-3-4-14-12(7-10)13(16)8-11(19-14)5-6-20(2)17/h3-8H,1-2H3/b6-5+.
What are the key properties of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate?
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate has a molecular weight of 292.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] acetate is sourced from PubChem (CID 164611357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).