3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid

C10H17NO3S — CID 114899062

IUPAC3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCSC(C)C1C
InChIInChI=1S/C10H17NO3S/c1-6(10(13)14)9(12)11-4-5-15-8(3)7(11)2/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyVVJBOFKCKFMPPK-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.06
Rot. Bonds2

About 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid

3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 114899062) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
PubChem CID114899062
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCSC(C)C1C
InChIInChI=1S/C10H17NO3S/c1-6(10(13)14)9(12)11-4-5-15-8(3)7(11)2/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKeyVVJBOFKCKFMPPK-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,3-dimethylthiomorpholin-4-yl)propan-1-one
CID 115734514
1-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 115740155
N,N-diethyl-2,3-dimethylthiomorpholine-4-carboxamide
CID 115634669
1-(2,3-dimethylthiomorpholin-4-yl)-2-propan-2-yloxyethanone
CID 115634381
3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
CID 104696946
cyclobutyl-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 71930717
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107035978
(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one
CID 104874517
2-(2,3-dimethylthiomorpholine-4-carbonyl)-1,3-thiazole-4-carboxylic acid
CID 116697506
1-(2,3-dimethylthiomorpholine-4-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106744572
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 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid (CID 114899062) is 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCSC(C)C1C.
What is the InChIKey of 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is VVJBOFKCKFMPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-6(10(13)14)9(12)11-4-5-15-8(3)7(11)2/h6-8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid?
3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).