ethyl 2-phenylthiomorpholine-4-carboxylate

C13H17NO2S — CID 15665878

IUPACethyl 2-phenylthiomorpholine-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2)C1
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)14-8-9-17-12(10-14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyFVMRAYAOZSQGGE-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.93
Rot. Bonds2

About ethyl 2-phenylthiomorpholine-4-carboxylate

ethyl 2-phenylthiomorpholine-4-carboxylate (PubChem CID 15665878) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 2-phenylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylthiomorpholine-4-carboxylate
PubChem CID15665878
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 2-phenylthiomorpholine-4-carboxylate
SMILESCCOC(=O)N1CCSC(c2ccccc2)C1
InChIInChI=1S/C13H17NO2S/c1-2-16-13(15)14-8-9-17-12(10-14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeyFVMRAYAOZSQGGE-UHFFFAOYSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylthiomorpholine-4-carboxylate?
The IUPAC name of ethyl 2-phenylthiomorpholine-4-carboxylate (CID 15665878) is ethyl 2-phenylthiomorpholine-4-carboxylate.
What is the SMILES notation for ethyl 2-phenylthiomorpholine-4-carboxylate?
The canonical SMILES for ethyl 2-phenylthiomorpholine-4-carboxylate is CCOC(=O)N1CCSC(c2ccccc2)C1.
What is the InChIKey of ethyl 2-phenylthiomorpholine-4-carboxylate?
The InChIKey is FVMRAYAOZSQGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-13(15)14-8-9-17-12(10-14)11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of ethyl 2-phenylthiomorpholine-4-carboxylate?
ethyl 2-phenylthiomorpholine-4-carboxylate has a molecular weight of 251.35 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylthiomorpholine-4-carboxylate is sourced from PubChem (CID 15665878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).