methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride

C6H12ClNO2S — CID 155978364

IUPACmethyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(SC)CNC1.Cl
InChIInChI=1S/C6H11NO2S.ClH/c1-9-5(8)6(10-2)3-7-4-6;/h7H,3-4H2,1-2H3;1H
InChIKeyHWLDFLLLYZLAJO-UHFFFAOYSA-N
MW197.69 g/mol
LogP0.29
Rot. Bonds2

About methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride

methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride (PubChem CID 155978364) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride
PubChem CID155978364
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Namemethyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(SC)CNC1.Cl
InChIInChI=1S/C6H11NO2S.ClH/c1-9-5(8)6(10-2)3-7-4-6;/h7H,3-4H2,1-2H3;1H
InChIKeyHWLDFLLLYZLAJO-UHFFFAOYSA-N
XLogP0.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride (CID 155978364) is methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride is COC(=O)C1(SC)CNC1.Cl.
What is the InChIKey of methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride?
The InChIKey is HWLDFLLLYZLAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S.ClH/c1-9-5(8)6(10-2)3-7-4-6;/h7H,3-4H2,1-2H3;1H.
What are the key properties of methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride?
methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride has a molecular weight of 197.69 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanylazetidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 155978364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).