ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate

C9H15NO4S — CID 117058868

IUPACethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate
SMILESCCOC(=O)C1=CCC(S(=O)CC)ON1
InChIInChI=1S/C9H15NO4S/c1-3-13-9(11)7-5-6-8(14-10-7)15(12)4-2/h5,8,10H,3-4,6H2,1-2H3
InChIKeyHSQRLBYXJKIMFI-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.45
Rot. Bonds4

About ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate

ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate (PubChem CID 117058868) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate
PubChem CID117058868
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Nameethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate
SMILESCCOC(=O)C1=CCC(S(=O)CC)ON1
InChIInChI=1S/C9H15NO4S/c1-3-13-9(11)7-5-6-8(14-10-7)15(12)4-2/h5,8,10H,3-4,6H2,1-2H3
InChIKeyHSQRLBYXJKIMFI-UHFFFAOYSA-N
XLogP0.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate?
The IUPAC name of ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate (CID 117058868) is ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate.
What is the SMILES notation for ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate?
The canonical SMILES for ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate is CCOC(=O)C1=CCC(S(=O)CC)ON1.
What is the InChIKey of ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate?
The InChIKey is HSQRLBYXJKIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-13-9(11)7-5-6-8(14-10-7)15(12)4-2/h5,8,10H,3-4,6H2,1-2H3.
What are the key properties of ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate?
ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethylsulfinyl-5,6-dihydro-2H-oxazine-3-carboxylate is sourced from PubChem (CID 117058868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).