2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid

C7H13NO2S — CID 25029917

IUPAC2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid
SMILESCS[C@@H](C)C1(C(=O)O)CCN1
InChIInChI=1S/C7H13NO2S/c1-5(11-2)7(6(9)10)3-4-8-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-,7?/m0/s1
InChIKeyPAQOFTAOZFZMMS-DSEUIKHZSA-N
MW175.25 g/mol
LogP0.55
Rot. Bonds3

About 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid

2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid (PubChem CID 25029917) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid
PubChem CID25029917
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid
SMILESCS[C@@H](C)C1(C(=O)O)CCN1
InChIInChI=1S/C7H13NO2S/c1-5(11-2)7(6(9)10)3-4-8-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-,7?/m0/s1
InChIKeyPAQOFTAOZFZMMS-DSEUIKHZSA-N
XLogP0.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
(2S)-2-(2-methylsulfanylethyl)azetidine-2-carboxylic acid
CID 131206611
methyl (2S)-2-propan-2-ylpyrrolidine-2-carboxylate;hydrochloride
CID 162342607
(2R)-2-benzhydrylpyrrolidine-2-carboxylic acid;hydrochloride
CID 2761924
CID 161404788
CID 161404788
(2R,3R)-2-methyl-3-methylsulfanylbutanoic acid
CID 55303462
2-methylpropanoic acid;pyrrolidine
CID 159831981
3-methylsulfanylpyrrolidine-3-carboxylic acid
CID 68632027
1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
CID 65137169
2-(carboxymethyl)azetidine-2-carboxylic acid
CID 141407801
1,1-dioxo-2-propan-2-ylthiane-2-carboxylic acid
CID 84787507
1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylic acid
CID 129375020

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid?
The IUPAC name of 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid (CID 25029917) is 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid is CS[C@@H](C)C1(C(=O)O)CCN1.
What is the InChIKey of 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid?
The InChIKey is PAQOFTAOZFZMMS-DSEUIKHZSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(11-2)7(6(9)10)3-4-8-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-,7?/m0/s1.
What are the key properties of 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid?
2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-methylsulfanylethyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 25029917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).