2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid

C15H19NO3S — CID 115923806

IUPAC2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
SMILESCC1SCCN(C(=O)Cc2ccccc2C(=O)O)C1C
InChIInChI=1S/C15H19NO3S/c1-10-11(2)20-8-7-16(10)14(17)9-12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyAUDAOGLJADASNU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.28
Rot. Bonds3

About 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid

2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid (PubChem CID 115923806) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
PubChem CID115923806
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
SMILESCC1SCCN(C(=O)Cc2ccccc2C(=O)O)C1C
InChIInChI=1S/C15H19NO3S/c1-10-11(2)20-8-7-16(10)14(17)9-12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyAUDAOGLJADASNU-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
3-amino-1-(2,3-dimethylthiomorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119951701
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
2-[2-[(3R)-3-methylmorpholin-4-yl]-2-oxoethyl]benzoic acid
CID 106773928
(2,3-dimethylthiomorpholin-4-yl)-(1H-indol-3-yl)methanone
CID 115634509
3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
CID 104696946
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
[(2S,3R)-2,3-dimethylthiomorpholin-4-yl]-quinolin-2-ylmethanone
CID 95630049
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070
2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 71692047
1-(2,3-dimethylthiomorpholin-4-yl)-2-ethoxyethanone
CID 115634385
1-(2,3-dimethylthiomorpholin-4-yl)-2-(ethylamino)ethanone
CID 115740145

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid (CID 115923806) is 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid is CC1SCCN(C(=O)Cc2ccccc2C(=O)O)C1C.
What is the InChIKey of 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
The InChIKey is AUDAOGLJADASNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-11(2)20-8-7-16(10)14(17)9-12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid?
2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 115923806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).