3-(methylsulfanylmethyl)azetidine-3-carboxylic acid

C6H11NO2S — CID 167738661

IUPAC3-(methylsulfanylmethyl)azetidine-3-carboxylic acid
SMILESCSCC1(C(=O)O)CNC1
InChIInChI=1S/C6H11NO2S/c1-10-4-6(5(8)9)2-7-3-6/h7H,2-4H2,1H3,(H,8,9)
InChIKeyATBXWSLOAXVJEW-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.02
Rot. Bonds3

About 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid

3-(methylsulfanylmethyl)azetidine-3-carboxylic acid (PubChem CID 167738661) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)azetidine-3-carboxylic acid
PubChem CID167738661
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-(methylsulfanylmethyl)azetidine-3-carboxylic acid
SMILESCSCC1(C(=O)O)CNC1
InChIInChI=1S/C6H11NO2S/c1-10-4-6(5(8)9)2-7-3-6/h7H,2-4H2,1H3,(H,8,9)
InChIKeyATBXWSLOAXVJEW-UHFFFAOYSA-N
XLogP0.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid?
The IUPAC name of 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid (CID 167738661) is 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid is CSCC1(C(=O)O)CNC1.
What is the InChIKey of 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid?
The InChIKey is ATBXWSLOAXVJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-10-4-6(5(8)9)2-7-3-6/h7H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid?
3-(methylsulfanylmethyl)azetidine-3-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 167738661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).