4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid

C12H21NO2S — CID 104874800

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C12H21NO2S/c1-4-10(11(14)15)5-6-13-7-8-16-12(2,3)9-13/h5H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyMQZAYCFWGTULDX-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.23
Rot. Bonds4

About 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid

4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid (PubChem CID 104874800) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
PubChem CID104874800
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCSC(C)(C)C1)C(=O)O
InChIInChI=1S/C12H21NO2S/c1-4-10(11(14)15)5-6-13-7-8-16-12(2,3)9-13/h5H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyMQZAYCFWGTULDX-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-ethylbut-2-enoic acid
CID 107456456
methyl 4-(2,2-dimethylthiomorpholin-4-yl)-2-methylbut-2-enoate
CID 103740109
6-(2,2-dimethylthiomorpholin-4-yl)hexan-3-one
CID 106801591
2-ethyl-4-(4-methylpiperazin-1-yl)but-2-enoic acid
CID 77102081
2-ethyl-4-piperazin-1-ylbut-2-enoic acid
CID 77102205
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)butan-2-ol
CID 130162029
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethylbut-2-enoic acid
CID 77101223
2,2-dimethyl-4-[(1-methylcyclopropyl)methyl]thiomorpholine
CID 126999480
4-(4-ethoxypiperidin-1-yl)-2-ethylbut-2-enoic acid
CID 77101869
2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
CID 103942814
4-(2-chloroprop-2-enyl)-2,2-dimethylthiomorpholine
CID 130739907
3-(2,2-dimethylthiomorpholin-4-yl)-2,2-dimethylpropan-1-ol
CID 115773092

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid (CID 104874800) is 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CCSC(C)(C)C1)C(=O)O.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid?
The InChIKey is MQZAYCFWGTULDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-4-10(11(14)15)5-6-13-7-8-16-12(2,3)9-13/h5H,4,6-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid?
4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid has a molecular weight of 243.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylthiomorpholin-4-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 104874800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).