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

C7H12N4O2S — CID 66190209

IUPAC3-(2-azidoethylamino)thiolane-3-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C7H12N4O2S/c8-11-10-3-2-9-7(6(12)13)1-4-14-5-7/h9H,1-5H2,(H,12,13)
InChIKeyZZHMVIYOKQREOC-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.85
Rot. Bonds5

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

3-(2-azidoethylamino)thiolane-3-carboxylic acid (PubChem CID 66190209) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-(2-azidoethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-azidoethylamino)thiolane-3-carboxylic acid
PubChem CID66190209
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name3-(2-azidoethylamino)thiolane-3-carboxylic acid
SMILES[N-]=[N+]=NCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C7H12N4O2S/c8-11-10-3-2-9-7(6(12)13)1-4-14-5-7/h9H,1-5H2,(H,12,13)
InChIKeyZZHMVIYOKQREOC-UHFFFAOYSA-N
XLogP0.85
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidoethylamino)cyclopropane-1-carboxylic acid
CID 103439548
1-(2-azidoethylamino)cyclopentane-1-carboxylic acid
CID 66189809
1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 66190207
3-(2-aminoethylamino)thiolane-3-carboxylic acid
CID 82238943
1-(2-azidoethylamino)-3,3-dimethylcyclohexane-1-carboxylic acid
CID 66190198
3-(2-methoxyethylamino)thiolane-3-carboxylic acid
CID 61341762
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 66189996
3-(propylamino)thiane-3-carboxylic acid
CID 62872702
4-[[3-(methylamino)-3-oxopropyl]amino]thiane-4-carboxylic acid
CID 114999487
2-(2-azidoethylamino)-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 66190009
1-(2-azidoethylamino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449457
4-(3-aminopropylamino)thiane-4-carboxylic acid
CID 114999238

Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-azidoethylamino)thiolane-3-carboxylic acid (CID 66190209) is 3-(2-azidoethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-azidoethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-azidoethylamino)thiolane-3-carboxylic acid is [N-]=[N+]=NCCNC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(2-azidoethylamino)thiolane-3-carboxylic acid?
The InChIKey is ZZHMVIYOKQREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c8-11-10-3-2-9-7(6(12)13)1-4-14-5-7/h9H,1-5H2,(H,12,13).
What are the key properties of 3-(2-azidoethylamino)thiolane-3-carboxylic acid?
3-(2-azidoethylamino)thiolane-3-carboxylic acid has a molecular weight of 216.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 66190209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).