2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene

C13H17BrO3S — CID 118086779

IUPAC2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
SMILESCc1cc(OC2CC(S(C)(=O)=O)C2)cc(C)c1Br
InChIInChI=1S/C13H17BrO3S/c1-8-4-10(5-9(2)13(8)14)17-11-6-12(7-11)18(3,15)16/h4-5,11-12H,6-7H2,1-3H3
InChIKeyOQFADTRIBYODHA-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.02
Rot. Bonds3

About 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene

2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene (PubChem CID 118086779) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene.

Molecular Properties

Compound Name2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
PubChem CID118086779
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
SMILESCc1cc(OC2CC(S(C)(=O)=O)C2)cc(C)c1Br
InChIInChI=1S/C13H17BrO3S/c1-8-4-10(5-9(2)13(8)14)17-11-6-12(7-11)18(3,15)16/h4-5,11-12H,6-7H2,1-3H3
InChIKeyOQFADTRIBYODHA-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
CID 107727208
3-(4-bromo-3,5-dimethylphenoxy)-N-methylcyclobutan-1-amine
CID 107727245
(4-bromo-3,5-dimethylphenoxy)cycloheptane
CID 107723724
4-(4-bromo-3,5-dimethylphenoxy)piperidine
CID 107724469
3-(4-bromo-3,5-dimethylphenoxy)-N-propylcyclobutan-1-amine
CID 107727232
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
CID 81332358
4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
CID 86697164
(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
CID 129388749
3-(4-bromo-3,5-dimethylphenoxy)-1-methylcyclopentan-1-ol
CID 86697223
3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one
CID 107727194
2-bromo-5-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,3-dimethylbenzene
CID 107727221

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene?
The IUPAC name of 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene (CID 118086779) is 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene.
What is the SMILES notation for 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene?
The canonical SMILES for 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene is Cc1cc(OC2CC(S(C)(=O)=O)C2)cc(C)c1Br.
What is the InChIKey of 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene?
The InChIKey is OQFADTRIBYODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-8-4-10(5-9(2)13(8)14)17-11-6-12(7-11)18(3,15)16/h4-5,11-12H,6-7H2,1-3H3.
What are the key properties of 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene?
2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene has a molecular weight of 333.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene is sourced from PubChem (CID 118086779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).