[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate

C19H18O5S — CID 8841021

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18O5S/c1-25-18-6-3-2-5-14(18)19(21)24-12-15(20)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyQTKJLUZIIIFFFB-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.61
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841021) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841021
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H18O5S/c1-25-18-6-3-2-5-14(18)19(21)24-12-15(20)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyQTKJLUZIIIFFFB-UHFFFAOYSA-N
XLogP3.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855831
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387105
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200505
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-formylbenzoate
CID 9019718
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841021) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is QTKJLUZIIIFFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-25-18-6-3-2-5-14(18)19(21)24-12-15(20)13-7-8-16-17(11-13)23-10-4-9-22-16/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 358.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).