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

C17H18O5S — CID 164622028

IUPAC[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
SMILESCS(=O)/C=C/c1cc(=O)c2cc(OC(=O)C(C)(C)C)ccc2o1
InChIInChI=1S/C17H18O5S/c1-17(2,3)16(19)22-11-5-6-15-13(9-11)14(18)10-12(21-15)7-8-23(4)20/h5-10H,1-4H3/b8-7+
InChIKeyAZPCHQMERWMMJI-BQYQJAHWSA-N
MW334.39 g/mol
LogP3.09
Rot. Bonds3

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

[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate (PubChem CID 164622028) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
PubChem CID164622028
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate
SMILESCS(=O)/C=C/c1cc(=O)c2cc(OC(=O)C(C)(C)C)ccc2o1
InChIInChI=1S/C17H18O5S/c1-17(2,3)16(19)22-11-5-6-15-13(9-11)14(18)10-12(21-15)7-8-23(4)20/h5-10H,1-4H3/b8-7+
InChIKeyAZPCHQMERWMMJI-BQYQJAHWSA-N
XLogP3.09
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.09
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] acetate
CID 164611357
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-methyl-2-oxo-3-phenylchromen-6-yl) 2,2-dimethylpropanoate
CID 7198812
(4-oxochromen-7-yl) 2,2-dimethylpropanoate
CID 135075316
4-[(E)-2-(6-methyl-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425809
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-hydroxychromen-4-one
CID 69269215
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
6-methyl-2-[(E)-2-phenylethenyl]chromen-4-one
CID 11499910
[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yl] 2-methoxybenzoate
CID 2240944

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate (CID 164622028) is [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate is CS(=O)/C=C/c1cc(=O)c2cc(OC(=O)C(C)(C)C)ccc2o1.
What is the InChIKey of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate?
The InChIKey is AZPCHQMERWMMJI-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18O5S/c1-17(2,3)16(19)22-11-5-6-15-13(9-11)14(18)10-12(21-15)7-8-23(4)20/h5-10H,1-4H3/b8-7+.
What are the key properties of [2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate?
[2-[(E)-2-methylsulfinylethenyl]-4-oxochromen-6-yl] 2,2-dimethylpropanoate has a molecular weight of 334.39 g/mol, XLogP of 3.09, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 164622028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).