3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide

C12H15BrO3S — CID 107723638

IUPAC3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
SMILESCc1cc(OC2CCS(=O)(=O)C2)cc(C)c1Br
InChIInChI=1S/C12H15BrO3S/c1-8-5-11(6-9(2)12(8)13)16-10-3-4-17(14,15)7-10/h5-6,10H,3-4,7H2,1-2H3
InChIKeyYLELARXJULURAT-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.63
Rot. Bonds2

About 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide

3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide (PubChem CID 107723638) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
PubChem CID107723638
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
SMILESCc1cc(OC2CCS(=O)(=O)C2)cc(C)c1Br
InChIInChI=1S/C12H15BrO3S/c1-8-5-11(6-9(2)12(8)13)16-10-3-4-17(14,15)7-10/h5-6,10H,3-4,7H2,1-2H3
InChIKeyYLELARXJULURAT-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(3-bromo-5-fluorophenoxy)thiolane 1,1-dioxide
CID 81331541
(3R)-3-(4-methylphenoxy)thiolane 1,1-dioxide
CID 7102407
(4-bromo-3,5-dimethylphenoxy)cycloheptane
CID 107723724
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879
4-(4-bromo-3,5-dimethylphenoxy)piperidine
CID 107724469
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
CID 107727208
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
3-(4-bromo-3,5-dimethylphenoxy)-N-methylcyclobutan-1-amine
CID 107727245

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide (CID 107723638) is 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide is Cc1cc(OC2CCS(=O)(=O)C2)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide?
The InChIKey is YLELARXJULURAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-8-5-11(6-9(2)12(8)13)16-10-3-4-17(14,15)7-10/h5-6,10H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide?
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide has a molecular weight of 319.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide is sourced from PubChem (CID 107723638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).