3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine

C12H16BrNO2S — CID 81198364

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
SMILESCOc1ccc(Br)cc1CS(=O)CC1CNC1
InChIInChI=1S/C12H16BrNO2S/c1-16-12-3-2-11(13)4-10(12)8-17(15)7-9-5-14-6-9/h2-4,9,14H,5-8H2,1H3
InChIKeyGCBBUVBCSVAPHL-UHFFFAOYSA-N
MW318.24 g/mol
LogP1.93
Rot. Bonds5

About 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine

3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine (PubChem CID 81198364) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
PubChem CID81198364
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
SMILESCOc1ccc(Br)cc1CS(=O)CC1CNC1
InChIInChI=1S/C12H16BrNO2S/c1-16-12-3-2-11(13)4-10(12)8-17(15)7-9-5-14-6-9/h2-4,9,14H,5-8H2,1H3
InChIKeyGCBBUVBCSVAPHL-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

3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81197574
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
3-[(2,4-dichlorophenyl)methylsulfinylmethyl]azetidine
CID 81196456
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
5-[[(S)-(5-bromo-2-methoxyphenyl)methylsulfinyl]methyl]-1-methylpyrazole
CID 99588108
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210863
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]piperidine
CID 62341089
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
3-(4-bromo-2-ethylphenoxy)azetidine
CID 53409294
2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
CID 114014880
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297828
3-[(5-bromothiophen-2-yl)methylsulfinylmethyl]azetidine
CID 81198066

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine (CID 81198364) is 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine is COc1ccc(Br)cc1CS(=O)CC1CNC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine?
The InChIKey is GCBBUVBCSVAPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-16-12-3-2-11(13)4-10(12)8-17(15)7-9-5-14-6-9/h2-4,9,14H,5-8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine?
3-[(5-bromo-2-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-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine is sourced from PubChem (CID 81198364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).