2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid

C10H17NO2S — CID 154725678

IUPAC2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCSC(CC)C1
InChIInChI=1S/C10H17NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyGCXUWQDTTFEEQE-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid

2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid (PubChem CID 154725678) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid
PubChem CID154725678
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid
SMILESC=CC(C(=O)O)N1CCSC(CC)C1
InChIInChI=1S/C10H17NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyGCXUWQDTTFEEQE-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R)-2-ethylthiomorpholin-4-yl]butanoic acid
CID 124574860
3-(2-ethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114899063
1-(2-ethylthiomorpholin-4-yl)ethanone
CID 115661648
(2S)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]pentanedioic acid
CID 104874713
(2S,3R)-2-[(2-ethylthiomorpholine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104966637
2-ethylthiomorpholine-4-sulfinic acid
CID 89262146
2-ethylthiomorpholine-4-carbaldehyde
CID 19848473
(2R)-2-ethyl-4-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thiomorpholine
CID 100640488
2-(3-cyanopiperidin-1-yl)but-3-enoic acid
CID 164650468
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
3-amino-1-(2-ethylthiomorpholin-4-yl)propan-1-one
CID 115734525
(2R)-1-(2-ethylthiomorpholin-4-yl)propan-2-ol
CID 106932899

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid?
The IUPAC name of 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid (CID 154725678) is 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid.
What is the SMILES notation for 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid?
The canonical SMILES for 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid is C=CC(C(=O)O)N1CCSC(CC)C1.
What is the InChIKey of 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid?
The InChIKey is GCXUWQDTTFEEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-3-8-7-11(5-6-14-8)9(4-2)10(12)13/h4,8-9H,2-3,5-7H2,1H3,(H,12,13).
What are the key properties of 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid?
2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid has a molecular weight of 215.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylthiomorpholin-4-yl)but-3-enoic acid is sourced from PubChem (CID 154725678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).