4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid

C10H17NO3S — CID 115910476

IUPAC4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
SMILESCC1(C)CN(C(=O)CCC(=O)O)CCS1
InChIInChI=1S/C10H17NO3S/c1-10(2)7-11(5-6-15-10)8(12)3-4-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyFWAOCRBJLHSABA-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.21
Rot. Bonds3

About 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid

4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid (PubChem CID 115910476) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
PubChem CID115910476
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid
SMILESCC1(C)CN(C(=O)CCC(=O)O)CCS1
InChIInChI=1S/C10H17NO3S/c1-10(2)7-11(5-6-15-10)8(12)3-4-9(13)14/h3-7H2,1-2H3,(H,13,14)
InChIKeyFWAOCRBJLHSABA-UHFFFAOYSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(2,2-dimethylthiomorpholin-4-yl)butan-1-one;hydrochloride
CID 119328228
1-(2,2-dimethylthiomorpholin-4-yl)-2-(methylamino)ethanone;hydrochloride
CID 119791850
1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentane-1,4-dione
CID 107454936
4-amino-1-(2,2-dimethylthiomorpholin-4-yl)-4-phenylbutan-1-one
CID 115740223
2-anilino-1-(2,2-dimethylthiomorpholin-4-yl)ethanone
CID 113267007
1-(2,2-dimethylthiomorpholin-4-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119791856
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)-2-hydroxypropan-1-one
CID 130736766
2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
CID 107905824
2-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-oxoethyl]sulfanylacetic acid
CID 107453679
(1-aminocyclohexyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 115734565
N-tert-butyl-2,2-dimethylthiomorpholine-4-carboxamide
CID 115695171
4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027723

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid (CID 115910476) is 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid is CC1(C)CN(C(=O)CCC(=O)O)CCS1.
What is the InChIKey of 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid?
The InChIKey is FWAOCRBJLHSABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2)7-11(5-6-15-10)8(12)3-4-9(13)14/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid?
4-(2,2-dimethylthiomorpholin-4-yl)-4-oxobutanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.21, 3 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)-4-oxobutanoic acid is sourced from PubChem (CID 115910476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).