ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate

C9H14ClNO3S — CID 60719108

IUPACethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CCl
InChIInChI=1S/C9H14ClNO3S/c1-2-14-9(13)7-6-15-4-3-11(7)8(12)5-10/h7H,2-6H2,1H3
InChIKeyCHBIDBAGSVZDSB-UHFFFAOYSA-N
MW251.73 g/mol
LogP0.73
Rot. Bonds3

About ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate

ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate (PubChem CID 60719108) has the molecular formula C9H14ClNO3S and a molecular weight of 251.73 g/mol. Its IUPAC name is ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
PubChem CID60719108
Molecular FormulaC9H14ClNO3S
Molecular Weight251.73 g/mol
Exact Mass251.04
IUPAC Nameethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)CCl
InChIInChI=1S/C9H14ClNO3S/c1-2-14-9(13)7-6-15-4-3-11(7)8(12)5-10/h7H,2-6H2,1H3
InChIKeyCHBIDBAGSVZDSB-UHFFFAOYSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.73
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-ethoxyacetyl)thiomorpholine-3-carboxylate
CID 60737192
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl 4-(3-chloro-2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 55110480
ethyl 4-(2-propan-2-yloxyacetyl)thiomorpholine-3-carboxylate
CID 112686997
ethyl 4-[2-(2,2,2-trifluoroethylamino)acetyl]thiomorpholine-3-carboxylate
CID 78957893
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
ethyl 4-(3-amino-2,2-dimethylpropanoyl)thiomorpholine-3-carboxylate
CID 115426380
ethyl 4-[(2S,3S)-2-amino-3-methylpentanoyl]thiomorpholine-3-carboxylate
CID 61164847
ethyl 4-[(2S)-2-amino-3,3-dimethylbutanoyl]thiomorpholine-3-carboxylate
CID 61165038
ethyl 4-(2-amino-3,3-dimethylbutanoyl)thiomorpholine-3-carboxylate
CID 76895081
ethyl 4-[2-(methylamino)propanoyl]thiomorpholine-3-carboxylate
CID 62637315
ethyl 4-(4-aminooxane-4-carbonyl)thiomorpholine-3-carboxylate
CID 115294209

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate (CID 60719108) is ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)CCl.
What is the InChIKey of ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate?
The InChIKey is CHBIDBAGSVZDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3S/c1-2-14-9(13)7-6-15-4-3-11(7)8(12)5-10/h7H,2-6H2,1H3.
What are the key properties of ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate has a molecular weight of 251.73 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroacetyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 60719108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).