3-(2-methoxyethylamino)thiolane-3-carboxylic acid

C8H15NO3S — CID 61341762

IUPAC3-(2-methoxyethylamino)thiolane-3-carboxylic acid
SMILESCOCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C8H15NO3S/c1-12-4-3-9-8(7(10)11)2-5-13-6-8/h9H,2-6H2,1H3,(H,10,11)
InChIKeyDKSBYPXIGNOZHD-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.18
Rot. Bonds5

About 3-(2-methoxyethylamino)thiolane-3-carboxylic acid

3-(2-methoxyethylamino)thiolane-3-carboxylic acid (PubChem CID 61341762) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxyethylamino)thiolane-3-carboxylic acid
PubChem CID61341762
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name3-(2-methoxyethylamino)thiolane-3-carboxylic acid
SMILESCOCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C8H15NO3S/c1-12-4-3-9-8(7(10)11)2-5-13-6-8/h9H,2-6H2,1H3,(H,10,11)
InChIKeyDKSBYPXIGNOZHD-UHFFFAOYSA-N
XLogP0.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxy-2-methylpropyl)amino]thiolane-3-carboxylic acid
CID 114993797
1-(2-methoxyethylamino)cyclohexane-1-carboxylic acid
CID 61340492
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
3-(2-azidoethylamino)thiolane-3-carboxylic acid
CID 66190209
4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
CID 114999487
4-(3-aminopropylamino)thiane-4-carboxylic acid
CID 114999238
3-[(2-methoxy-2-oxoethyl)amino]thiane-3-carboxylic acid
CID 114997889
3-(butylamino)thiane-3-carboxylic acid
CID 114995990
N-(2-methoxyethyl)-N'-[(3-methoxythiolan-3-yl)methyl]oxamide
CID 90584430
3-[2-(dimethylamino)propylamino]thiolane-3-carboxylic acid
CID 115000658
3-(2-methoxypropanoylamino)thiolane-3-carboxylic acid
CID 115910263

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-methoxyethylamino)thiolane-3-carboxylic acid (CID 61341762) is 3-(2-methoxyethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-methoxyethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-methoxyethylamino)thiolane-3-carboxylic acid is COCCNC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(2-methoxyethylamino)thiolane-3-carboxylic acid?
The InChIKey is DKSBYPXIGNOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-12-4-3-9-8(7(10)11)2-5-13-6-8/h9H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-(2-methoxyethylamino)thiolane-3-carboxylic acid?
3-(2-methoxyethylamino)thiolane-3-carboxylic acid has a molecular weight of 205.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 61341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).