ethyl 4-amino-3-thiomorpholin-4-ylbenzoate

C13H18N2O2S — CID 82791433

IUPACethyl 4-amino-3-thiomorpholin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCSCC2)c1
InChIInChI=1S/C13H18N2O2S/c1-2-17-13(16)10-3-4-11(14)12(9-10)15-5-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyMBUSICHRBVUVIU-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.00
Rot. Bonds3

About ethyl 4-amino-3-thiomorpholin-4-ylbenzoate

ethyl 4-amino-3-thiomorpholin-4-ylbenzoate (PubChem CID 82791433) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 4-amino-3-thiomorpholin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-thiomorpholin-4-ylbenzoate
PubChem CID82791433
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 4-amino-3-thiomorpholin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(N)c(N2CCSCC2)c1
InChIInChI=1S/C13H18N2O2S/c1-2-17-13(16)10-3-4-11(14)12(9-10)15-5-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3
InChIKeyMBUSICHRBVUVIU-UHFFFAOYSA-N
XLogP2.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
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ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
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ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
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ethyl 4-amino-3-(3-oxopiperazin-1-yl)benzoate
CID 82784881
ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891843
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-thiomorpholin-4-ylbenzoate?
The IUPAC name of ethyl 4-amino-3-thiomorpholin-4-ylbenzoate (CID 82791433) is ethyl 4-amino-3-thiomorpholin-4-ylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-thiomorpholin-4-ylbenzoate?
The canonical SMILES for ethyl 4-amino-3-thiomorpholin-4-ylbenzoate is CCOC(=O)c1ccc(N)c(N2CCSCC2)c1.
What is the InChIKey of ethyl 4-amino-3-thiomorpholin-4-ylbenzoate?
The InChIKey is MBUSICHRBVUVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-17-13(16)10-3-4-11(14)12(9-10)15-5-7-18-8-6-15/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of ethyl 4-amino-3-thiomorpholin-4-ylbenzoate?
ethyl 4-amino-3-thiomorpholin-4-ylbenzoate has a molecular weight of 266.37 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-thiomorpholin-4-ylbenzoate is sourced from PubChem (CID 82791433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).