ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate

C11H12O3S — CID 13408917

IUPACethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate
SMILESCCOC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C11H12O3S/c1-2-13-11(12)9-7-15-10-6-4-3-5-8(10)14-9/h3-6,9H,2,7H2,1H3
InChIKeyIZHRLFUYIQORDV-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.10
Rot. Bonds2

About ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate

ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate (PubChem CID 13408917) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate
PubChem CID13408917
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate
SMILESCCOC(=O)C1CSc2ccccc2O1
InChIInChI=1S/C11H12O3S/c1-2-13-11(12)9-7-15-10-6-4-3-5-8(10)14-9/h3-6,9H,2,7H2,1H3
InChIKeyIZHRLFUYIQORDV-UHFFFAOYSA-N
XLogP2.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate?
The IUPAC name of ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate (CID 13408917) is ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate.
What is the SMILES notation for ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate?
The canonical SMILES for ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate is CCOC(=O)C1CSc2ccccc2O1.
What is the InChIKey of ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate?
The InChIKey is IZHRLFUYIQORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-2-13-11(12)9-7-15-10-6-4-3-5-8(10)14-9/h3-6,9H,2,7H2,1H3.
What are the key properties of ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate?
ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate has a molecular weight of 224.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydro-1,4-benzoxathiine-2-carboxylate is sourced from PubChem (CID 13408917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).