3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine

C12H16BrNO2S — CID 81197574

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
SMILESCOc1ccc(CS(=O)CC2CNC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-16-12-3-2-9(4-11(12)13)7-17(15)8-10-5-14-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyWQNZJFREPVGDSV-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.93
Rot. Bonds5

About 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine

3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine (PubChem CID 81197574) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
PubChem CID81197574
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
SMILESCOc1ccc(CS(=O)CC2CNC2)cc1Br
InChIInChI=1S/C12H16BrNO2S/c1-16-12-3-2-9(4-11(12)13)7-17(15)8-10-5-14-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyWQNZJFREPVGDSV-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81198364
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
(3aR,6aS)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660898
2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
CID 81194050
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
4-[(3-bromo-4-methoxyphenyl)methyl]cyclohexan-1-one
CID 83262616
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
3-[(5-bromothiophen-2-yl)methylsulfinylmethyl]azetidine
CID 81198066

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine (CID 81197574) is 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine is COc1ccc(CS(=O)CC2CNC2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine?
The InChIKey is WQNZJFREPVGDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-16-12-3-2-9(4-11(12)13)7-17(15)8-10-5-14-6-10/h2-4,10,14H,5-8H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine?
3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine has a molecular weight of 318.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine is sourced from PubChem (CID 81197574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).