2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid

C12H22N2O3S — CID 66444935

IUPAC2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
SMILESCN(C)C(=O)CCCN1CCSCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-13(2)11(15)4-3-5-14-6-7-18-9-10(14)8-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQJOBUPLHHYSQLV-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid

2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444935) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444935
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid
SMILESCN(C)C(=O)CCCN1CCSCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-13(2)11(15)4-3-5-14-6-7-18-9-10(14)8-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyQJOBUPLHHYSQLV-UHFFFAOYSA-N
XLogP0.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-fluoropropyl)thiomorpholin-3-yl]acetic acid
CID 81113762
2-[4-(5-hydroxypentyl)thiomorpholin-3-yl]acetic acid
CID 66445509
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66445503
2-[4-(2-cyclopropylethyl)thiomorpholin-3-yl]acetic acid
CID 66443767
2-(4-but-3-ynylthiomorpholin-3-yl)acetic acid
CID 66445342
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
CID 77134262
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360
3-[1-[4-(dimethylamino)-4-oxobutyl]piperidin-2-yl]propanoic acid
CID 62216161
4-[3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide
CID 102563615
4-[(3R)-3-(4-chlorophenyl)thiomorpholin-4-yl]-N,N-dimethylbutanamide
CID 99800071
2-[4-(cyclobutylmethyl)thiomorpholin-3-yl]acetic acid
CID 66443385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid (CID 66444935) is 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid is CN(C)C(=O)CCCN1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QJOBUPLHHYSQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13(2)11(15)4-3-5-14-6-7-18-9-10(14)8-12(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid?
2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)-4-oxobutyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).