3-(benzylamino)-5-methylthiolane-3-carboxylic acid

C13H17NO2S — CID 79950599

IUPAC3-(benzylamino)-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(NCc2ccccc2)(C(=O)O)CS1
InChIInChI=1S/C13H17NO2S/c1-10-7-13(9-17-10,12(15)16)14-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16)
InChIKeyLOLLZZXVXTXGDX-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.12
Rot. Bonds4

About 3-(benzylamino)-5-methylthiolane-3-carboxylic acid

3-(benzylamino)-5-methylthiolane-3-carboxylic acid (PubChem CID 79950599) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(benzylamino)-5-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)-5-methylthiolane-3-carboxylic acid
PubChem CID79950599
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(benzylamino)-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(NCc2ccccc2)(C(=O)O)CS1
InChIInChI=1S/C13H17NO2S/c1-10-7-13(9-17-10,12(15)16)14-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16)
InChIKeyLOLLZZXVXTXGDX-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-methylthiolane-3-carboxylic acid?
The IUPAC name of 3-(benzylamino)-5-methylthiolane-3-carboxylic acid (CID 79950599) is 3-(benzylamino)-5-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)-5-methylthiolane-3-carboxylic acid?
The canonical SMILES for 3-(benzylamino)-5-methylthiolane-3-carboxylic acid is CC1CC(NCc2ccccc2)(C(=O)O)CS1.
What is the InChIKey of 3-(benzylamino)-5-methylthiolane-3-carboxylic acid?
The InChIKey is LOLLZZXVXTXGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10-7-13(9-17-10,12(15)16)14-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16).
What are the key properties of 3-(benzylamino)-5-methylthiolane-3-carboxylic acid?
3-(benzylamino)-5-methylthiolane-3-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 79950599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).