3-methylsulfanylazetidine-1-carboxylic acid

C5H9NO2S — CID 118168697

IUPAC3-methylsulfanylazetidine-1-carboxylic acid
SMILESCSC1CN(C(=O)O)C1
InChIInChI=1S/C5H9NO2S/c1-9-4-2-6(3-4)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyLBSRHDCCFBSPKB-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.71
Rot. Bonds1

About 3-methylsulfanylazetidine-1-carboxylic acid

3-methylsulfanylazetidine-1-carboxylic acid (PubChem CID 118168697) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 3-methylsulfanylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanylazetidine-1-carboxylic acid
PubChem CID118168697
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name3-methylsulfanylazetidine-1-carboxylic acid
SMILESCSC1CN(C(=O)O)C1
InChIInChI=1S/C5H9NO2S/c1-9-4-2-6(3-4)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKeyLBSRHDCCFBSPKB-UHFFFAOYSA-N
XLogP0.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(1-carboxyethyl)azetidine-1-carboxylic acid
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3-aminoazetidine-1-carboxylic acid;hydrochloride
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2-amino-1-(3-methylsulfanylpyrrolidin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylazetidine-1-carboxylic acid?
The IUPAC name of 3-methylsulfanylazetidine-1-carboxylic acid (CID 118168697) is 3-methylsulfanylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-methylsulfanylazetidine-1-carboxylic acid?
The canonical SMILES for 3-methylsulfanylazetidine-1-carboxylic acid is CSC1CN(C(=O)O)C1.
What is the InChIKey of 3-methylsulfanylazetidine-1-carboxylic acid?
The InChIKey is LBSRHDCCFBSPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-9-4-2-6(3-4)5(7)8/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-methylsulfanylazetidine-1-carboxylic acid?
3-methylsulfanylazetidine-1-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylazetidine-1-carboxylic acid is sourced from PubChem (CID 118168697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).