1-(1-sulfanylethyl)azetidine-2-carboxylic acid

C6H11NO2S — CID 123831270

IUPAC1-(1-sulfanylethyl)azetidine-2-carboxylic acid
SMILESCC(S)N1CCC1C(=O)O
InChIInChI=1S/C6H11NO2S/c1-4(10)7-3-2-5(7)6(8)9/h4-5,10H,2-3H2,1H3,(H,8,9)
InChIKeyPSMFIFFSIQELPA-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.42
Rot. Bonds2

About 1-(1-sulfanylethyl)azetidine-2-carboxylic acid

1-(1-sulfanylethyl)azetidine-2-carboxylic acid (PubChem CID 123831270) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-(1-sulfanylethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-sulfanylethyl)azetidine-2-carboxylic acid
PubChem CID123831270
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name1-(1-sulfanylethyl)azetidine-2-carboxylic acid
SMILESCC(S)N1CCC1C(=O)O
InChIInChI=1S/C6H11NO2S/c1-4(10)7-3-2-5(7)6(8)9/h4-5,10H,2-3H2,1H3,(H,8,9)
InChIKeyPSMFIFFSIQELPA-UHFFFAOYSA-N
XLogP0.42
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(1R)-1-hydroxypropyl]azetidine-2-carboxylic acid
CID 162895327
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
1-(1-carboxyethyl)pyrrolidine-2-carboxylic acid
CID 110185971
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
1-(3-hydroxybutan-2-yl)-4-methylpiperidine-2-carboxylic acid
CID 114426536
1-(2-methylpropyl)azetidine-2-carboxylic acid
CID 22132132
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
CID 22996998
2-methyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79372586
1-(1-amino-1-oxopropan-2-yl)azepane-2-carboxylic acid
CID 64564332
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S,6S)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844959
(2R,6R)-1-propan-2-ylpiperidine-2,6-dicarboxylic acid
CID 124844957

Frequently Asked Questions

What is the IUPAC name of 1-(1-sulfanylethyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(1-sulfanylethyl)azetidine-2-carboxylic acid (CID 123831270) is 1-(1-sulfanylethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-sulfanylethyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(1-sulfanylethyl)azetidine-2-carboxylic acid is CC(S)N1CCC1C(=O)O.
What is the InChIKey of 1-(1-sulfanylethyl)azetidine-2-carboxylic acid?
The InChIKey is PSMFIFFSIQELPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-4(10)7-3-2-5(7)6(8)9/h4-5,10H,2-3H2,1H3,(H,8,9).
What are the key properties of 1-(1-sulfanylethyl)azetidine-2-carboxylic acid?
1-(1-sulfanylethyl)azetidine-2-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-sulfanylethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 123831270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).