methyl 3-methylsulfanylazetidine-3-carboxylate

C6H11NO2S — CID 155978365

IUPACmethyl 3-methylsulfanylazetidine-3-carboxylate
SMILESCOC(=O)C1(SC)CNC1
InChIInChI=1S/C6H11NO2S/c1-9-5(8)6(10-2)3-7-4-6/h7H,3-4H2,1-2H3
InChIKeyVOBAKXXVZROXMC-UHFFFAOYSA-N
MW161.23 g/mol
LogP-0.14
Rot. Bonds2

About methyl 3-methylsulfanylazetidine-3-carboxylate

methyl 3-methylsulfanylazetidine-3-carboxylate (PubChem CID 155978365) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is methyl 3-methylsulfanylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfanylazetidine-3-carboxylate
PubChem CID155978365
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Namemethyl 3-methylsulfanylazetidine-3-carboxylate
SMILESCOC(=O)C1(SC)CNC1
InChIInChI=1S/C6H11NO2S/c1-9-5(8)6(10-2)3-7-4-6/h7H,3-4H2,1-2H3
InChIKeyVOBAKXXVZROXMC-UHFFFAOYSA-N
XLogP-0.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.14
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?
The IUPAC name of methyl 3-methylsulfanylazetidine-3-carboxylate (CID 155978365) is methyl 3-methylsulfanylazetidine-3-carboxylate.
What is the SMILES notation for methyl 3-methylsulfanylazetidine-3-carboxylate?
The canonical SMILES for methyl 3-methylsulfanylazetidine-3-carboxylate is COC(=O)C1(SC)CNC1.
What is the InChIKey of methyl 3-methylsulfanylazetidine-3-carboxylate?
The InChIKey is VOBAKXXVZROXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-9-5(8)6(10-2)3-7-4-6/h7H,3-4H2,1-2H3.
What are the key properties of methyl 3-methylsulfanylazetidine-3-carboxylate?
methyl 3-methylsulfanylazetidine-3-carboxylate has a molecular weight of 161.23 g/mol, XLogP of -0.14, 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 is sourced from PubChem (CID 155978365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).