3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride

C5H10ClNO2S — CID 155978165

IUPAC3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride
SMILESCSC1(C(=O)O)CNC1.Cl
InChIInChI=1S/C5H9NO2S.ClH/c1-9-5(4(7)8)2-6-3-5;/h6H,2-3H2,1H3,(H,7,8);1H
InChIKeyMGERASZATIYWMU-UHFFFAOYSA-N
MW183.66 g/mol
LogP0.20
Rot. Bonds2

About 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride

3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride (PubChem CID 155978165) has the molecular formula C5H10ClNO2S and a molecular weight of 183.66 g/mol. Its IUPAC name is 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride
PubChem CID155978165
Molecular FormulaC5H10ClNO2S
Molecular Weight183.66 g/mol
Exact Mass183.01
IUPAC Name3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride
SMILESCSC1(C(=O)O)CNC1.Cl
InChIInChI=1S/C5H9NO2S.ClH/c1-9-5(4(7)8)2-6-3-5;/h6H,2-3H2,1H3,(H,7,8);1H
InChIKeyMGERASZATIYWMU-UHFFFAOYSA-N
XLogP0.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.66
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylazetidine-3-carboxylic acid hydrochloride
CID 118989463
3-Methanesulfonylazetidine-3-carboxylic acid hydrochloride
CID 155970634
Methyl 3-(methylsulfanyl)azetidine-3-carboxylate hydrochloride
CID 155978364
3-(Methylamino)-2-methylsulfanylpropanoic acid
CID 89403474
3-[(Methylsulfanyl)methyl]azetidine-3-carboxylic acid
CID 167738661
3-Methanesulfonylazetidine-3-carboxylic acid
CID 155970635
3-(Methylsulfanyl)azetidine-3-carboxylic acid
CID 155978166
Methyl 3-(methylsulfanyl)azetidine-3-carboxylate
CID 155978365

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride (CID 155978165) is 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride is CSC1(C(=O)O)CNC1.Cl.
What is the InChIKey of 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride?
The InChIKey is MGERASZATIYWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S.ClH/c1-9-5(4(7)8)2-6-3-5;/h6H,2-3H2,1H3,(H,7,8);1H.
What are the key properties of 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride?
3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride has a molecular weight of 183.66 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylazetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 155978165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).