ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate

C13H14O3S — CID 11368705

IUPACethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C13H14O3S/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFEAZGSXLKATEFW-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.68
Rot. Bonds3

About ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate

ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 11368705) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID11368705
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OCCS1
InChIInChI=1S/C13H14O3S/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyFEAZGSXLKATEFW-UHFFFAOYSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 11368705) is ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)OCCS1.
What is the InChIKey of ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is FEAZGSXLKATEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 11368705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).