[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate

C17H14O5S — CID 8507555

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O5S/c1-23-13-5-2-11(3-6-13)17(19)20-9-14(18)12-4-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyOSIRBGCZRQFXEU-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.18
Rot. Bonds5

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507555) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507555
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H14O5S/c1-23-13-5-2-11(3-6-13)17(19)20-9-14(18)12-4-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyOSIRBGCZRQFXEU-UHFFFAOYSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 135086265
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-methylbutanoate
CID 55510766
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619126
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507555) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is OSIRBGCZRQFXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-23-13-5-2-11(3-6-13)17(19)20-9-14(18)12-4-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 330.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).