(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine

C13H19NO2S — CID 170445178

IUPAC(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine
SMILESCc1ccc(N2CC[C@H]2CS(C)(=O)=O)cc1C
InChIInChI=1S/C13H19NO2S/c1-10-4-5-12(8-11(10)2)14-7-6-13(14)9-17(3,15)16/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyMCDZZQSQDPAGJX-ZDUSSCGKSA-N
MW253.37 g/mol
LogP1.93
Rot. Bonds3

About (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine

(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine (PubChem CID 170445178) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine
PubChem CID170445178
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine
SMILESCc1ccc(N2CC[C@H]2CS(C)(=O)=O)cc1C
InChIInChI=1S/C13H19NO2S/c1-10-4-5-12(8-11(10)2)14-7-6-13(14)9-17(3,15)16/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyMCDZZQSQDPAGJX-ZDUSSCGKSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine?
The IUPAC name of (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine (CID 170445178) is (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine?
The canonical SMILES for (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine is Cc1ccc(N2CC[C@H]2CS(C)(=O)=O)cc1C.
What is the InChIKey of (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine?
The InChIKey is MCDZZQSQDPAGJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-4-5-12(8-11(10)2)14-7-6-13(14)9-17(3,15)16/h4-5,8,13H,6-7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine?
(2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine has a molecular weight of 253.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenyl)-2-(methylsulfonylmethyl)azetidine is sourced from PubChem (CID 170445178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).