3-amino-5-methylthiolane-3-carboxylic acid

C6H11NO2S — CID 79949648

IUPAC3-amino-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(N)(C(=O)O)CS1
InChIInChI=1S/C6H11NO2S/c1-4-2-6(7,3-10-4)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)
InChIKeyHOWVMJRMNUJWHB-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.29
Rot. Bonds1

About 3-amino-5-methylthiolane-3-carboxylic acid

3-amino-5-methylthiolane-3-carboxylic acid (PubChem CID 79949648) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-amino-5-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-methylthiolane-3-carboxylic acid
PubChem CID79949648
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-amino-5-methylthiolane-3-carboxylic acid
SMILESCC1CC(N)(C(=O)O)CS1
InChIInChI=1S/C6H11NO2S/c1-4-2-6(7,3-10-4)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)
InChIKeyHOWVMJRMNUJWHB-UHFFFAOYSA-N
XLogP0.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylthiolane-3-carboxylic acid?
The IUPAC name of 3-amino-5-methylthiolane-3-carboxylic acid (CID 79949648) is 3-amino-5-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 3-amino-5-methylthiolane-3-carboxylic acid?
The canonical SMILES for 3-amino-5-methylthiolane-3-carboxylic acid is CC1CC(N)(C(=O)O)CS1.
What is the InChIKey of 3-amino-5-methylthiolane-3-carboxylic acid?
The InChIKey is HOWVMJRMNUJWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-4-2-6(7,3-10-4)5(8)9/h4H,2-3,7H2,1H3,(H,8,9).
What are the key properties of 3-amino-5-methylthiolane-3-carboxylic acid?
3-amino-5-methylthiolane-3-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 79949648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).