ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate

C12H21NO4S — CID 112686997

IUPACethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)COC(C)C
InChIInChI=1S/C12H21NO4S/c1-4-16-12(15)10-8-18-6-5-13(10)11(14)7-17-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYWYVTDIFXZOHDA-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.92
Rot. Bonds5

About ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate

ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate (PubChem CID 112686997) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
PubChem CID112686997
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nameethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)COC(C)C
InChIInChI=1S/C12H21NO4S/c1-4-16-12(15)10-8-18-6-5-13(10)11(14)7-17-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyYWYVTDIFXZOHDA-UHFFFAOYSA-N
XLogP0.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate (CID 112686997) is ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)COC(C)C.
What is the InChIKey of ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate?
The InChIKey is YWYVTDIFXZOHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-4-16-12(15)10-8-18-6-5-13(10)11(14)7-17-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 112686997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).