ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate

C13H14O5S — CID 117453550

IUPACethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1SC)OCCO2
InChIInChI=1S/C13H14O5S/c1-3-16-13(15)10(14)8-4-5-9-11(12(8)19-2)18-7-6-17-9/h4-5H,3,6-7H2,1-2H3
InChIKeyPOLGQYZMQZZASD-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate

ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate (PubChem CID 117453550) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
PubChem CID117453550
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Nameethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc2c(c1SC)OCCO2
InChIInChI=1S/C13H14O5S/c1-3-16-13(15)10(14)8-4-5-9-11(12(8)19-2)18-7-6-17-9/h4-5H,3,6-7H2,1-2H3
InChIKeyPOLGQYZMQZZASD-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117383240
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
ethyl 2-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoate
CID 15613474
(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
tert-butyl 2-(cyclopropanecarbonyl)-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoate
CID 18989197
ethyl 2-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxoacetate
CID 117419327
6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 117346568
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate (CID 117453550) is ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc2c(c1SC)OCCO2.
What is the InChIKey of ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
The InChIKey is POLGQYZMQZZASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-3-16-13(15)10(14)8-4-5-9-11(12(8)19-2)18-7-6-17-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate?
ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate has a molecular weight of 282.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate is sourced from PubChem (CID 117453550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).