methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate

C12H21NO2S — CID 103740109

IUPACmethyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCSC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-10(11(14)15-4)5-6-13-7-8-16-12(2,3)9-13/h5H,6-9H2,1-4H3
InChIKeyOQOLAOCOGOFNCU-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.93
Rot. Bonds3

About methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate

methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate (PubChem CID 103740109) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
PubChem CID103740109
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Namemethyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCSC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-10(11(14)15-4)5-6-13-7-8-16-12(2,3)9-13/h5H,6-9H2,1-4H3
InChIKeyOQOLAOCOGOFNCU-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Thiomorpholin-4-ylmethyl 2-methylprop-2-enoate
CID 59288987
Ethyl 2-(thiomorpholin-4-ylmethyl)prop-2-enoate
CID 64114180
Ethyl 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]prop-2-enoate
CID 64118980
methyl (E)-2-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)but-2-enoate
CID 66382405
4-(2,6-Dimethylthiomorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77020635
Methyl 2-methyl-4-(3-methylthiomorpholin-4-yl)but-2-enoate
CID 77074153
Methyl 4-(2,6-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
CID 77074173
4-(2,6-Dimethylthiomorpholin-4-yl)-2-methylbut-2-enoic acid
CID 77074185
Methyl 2-methyl-4-[methyl(thiolan-3-yl)amino]but-2-enoate
CID 77074396
Methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
CID 77074412
Methyl 2-methyl-4-thiomorpholin-4-ylbut-2-enoate
CID 77074506
Methyl 2-methyl-4-(1,4-thiazepan-4-yl)but-2-enoate
CID 77075857

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate (CID 103740109) is methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCSC(C)(C)C1.
What is the InChIKey of methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate?
The InChIKey is OQOLAOCOGOFNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(11(14)15-4)5-6-13-7-8-16-12(2,3)9-13/h5H,6-9H2,1-4H3.
What are the key properties of methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate?
methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate has a molecular weight of 243.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 103740109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).