methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate

C11H19NO2S — CID 154703213

IUPACmethyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
SMILESC=CC(C(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C11H19NO2S/c1-5-9(10(13)14-4)12-6-7-15-11(2,3)8-12/h5,9H,1,6-8H2,2-4H3
InChIKeyFXVWUQMGODRXML-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate

methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate (PubChem CID 154703213) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
PubChem CID154703213
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
SMILESC=CC(C(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C11H19NO2S/c1-5-9(10(13)14-4)12-6-7-15-11(2,3)8-12/h5,9H,1,6-8H2,2-4H3
InChIKeyFXVWUQMGODRXML-UHFFFAOYSA-N
XLogP1.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
CID 107456494
2-(2,2-dimethylthiomorpholin-4-yl)-3-methoxypropanoic acid
CID 103224888
methyl 2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-3-enoate
CID 114242422
methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
CID 103740109
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
(1-aminocyclohexyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115734565
3-amino-1-(2,2-dimethylthiomorpholin-4-yl)-2-methylbutan-1-one;hydrochloride
CID 120501117
2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
CID 107905824
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate?
The IUPAC name of methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate (CID 154703213) is methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate.
What is the SMILES notation for methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate?
The canonical SMILES for methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate is C=CC(C(=O)OC)N1CCSC(C)(C)C1.
What is the InChIKey of methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate?
The InChIKey is FXVWUQMGODRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-5-9(10(13)14-4)12-6-7-15-11(2,3)8-12/h5,9H,1,6-8H2,2-4H3.
What are the key properties of methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate?
methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate has a molecular weight of 229.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate is sourced from PubChem (CID 154703213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).