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

C7H14N2O2S — CID 82238943

IUPAC3-(2-aminoethylamino)thiolane-3-carboxylic acid
SMILESNCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C7H14N2O2S/c8-2-3-9-7(6(10)11)1-4-12-5-7/h9H,1-5,8H2,(H,10,11)
InChIKeyXUTOFRPZGWLTAL-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.50
Rot. Bonds4

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

3-(2-aminoethylamino)thiolane-3-carboxylic acid (PubChem CID 82238943) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 3-(2-aminoethylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethylamino)thiolane-3-carboxylic acid
PubChem CID82238943
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name3-(2-aminoethylamino)thiolane-3-carboxylic acid
SMILESNCCNC1(C(=O)O)CCSC1
InChIInChI=1S/C7H14N2O2S/c8-2-3-9-7(6(10)11)1-4-12-5-7/h9H,1-5,8H2,(H,10,11)
InChIKeyXUTOFRPZGWLTAL-UHFFFAOYSA-N
XLogP-0.50
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(2-aminoethylamino)thiolane-3-carboxylic acid (CID 82238943) is 3-(2-aminoethylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(2-aminoethylamino)thiolane-3-carboxylic acid is NCCNC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(2-aminoethylamino)thiolane-3-carboxylic acid?
The InChIKey is XUTOFRPZGWLTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c8-2-3-9-7(6(10)11)1-4-12-5-7/h9H,1-5,8H2,(H,10,11).
What are the key properties of 3-(2-aminoethylamino)thiolane-3-carboxylic acid?
3-(2-aminoethylamino)thiolane-3-carboxylic acid has a molecular weight of 190.27 g/mol, XLogP of -0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 82238943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).