ethyl 4-acetylthiomorpholine-3-carboxylate

C9H15NO3S — CID 60718017

IUPACethyl 4-acetylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-13-9(12)8-6-14-5-4-10(8)7(2)11/h8H,3-6H2,1-2H3
InChIKeyDEJYCYRJUISYGG-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.51
Rot. Bonds2

About ethyl 4-acetylthiomorpholine-3-carboxylate

ethyl 4-acetylthiomorpholine-3-carboxylate (PubChem CID 60718017) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is ethyl 4-acetylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetylthiomorpholine-3-carboxylate
PubChem CID60718017
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Nameethyl 4-acetylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-3-13-9(12)8-6-14-5-4-10(8)7(2)11/h8H,3-6H2,1-2H3
InChIKeyDEJYCYRJUISYGG-UHFFFAOYSA-N
XLogP0.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
CID 60719108
ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl 4-[(2S)-2-aminohexanoyl]thiomorpholine-3-carboxylate
CID 107144406
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-(2-aminocyclohexanecarbonyl)thiomorpholine-3-carboxylate
CID 64824562
ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
CID 115294209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetylthiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-acetylthiomorpholine-3-carboxylate (CID 60718017) is ethyl 4-acetylthiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-acetylthiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-acetylthiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(C)=O.
What is the InChIKey of ethyl 4-acetylthiomorpholine-3-carboxylate?
The InChIKey is DEJYCYRJUISYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-13-9(12)8-6-14-5-4-10(8)7(2)11/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 4-acetylthiomorpholine-3-carboxylate?
ethyl 4-acetylthiomorpholine-3-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetylthiomorpholine-3-carboxylate is sourced from PubChem (CID 60718017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).