(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide

C12H16BrNO3S — CID 129388749

IUPAC(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
SMILESCc1cc(O[C@H]2CCS(=O)(=O)NC2)cc(C)c1Br
InChIInChI=1S/C12H16BrNO3S/c1-8-5-11(6-9(2)12(8)13)17-10-3-4-18(15,16)14-7-10/h5-6,10,14H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyOYAAGQXSESBIQP-JTQLQIEISA-N
MW334.24 g/mol
LogP2.14
Rot. Bonds2

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

(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide (PubChem CID 129388749) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
PubChem CID129388749
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
SMILESCc1cc(O[C@H]2CCS(=O)(=O)NC2)cc(C)c1Br
InChIInChI=1S/C12H16BrNO3S/c1-8-5-11(6-9(2)12(8)13)17-10-3-4-18(15,16)14-7-10/h5-6,10,14H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyOYAAGQXSESBIQP-JTQLQIEISA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide
CID 86697164
3-(4-bromo-3,5-dimethylphenoxy)thiolane 1,1-dioxide
CID 107723638
4-(4-bromo-3,5-dimethylphenoxy)piperidine
CID 107724469
(4-bromo-3,5-dimethylphenoxy)cycloheptane
CID 107723724
2-bromo-5-(3-chlorocyclobutyl)oxy-1,3-dimethylbenzene
CID 107727208
3-(4-bromo-3,5-dimethylphenoxy)-N-methylcyclobutan-1-amine
CID 107727245
2-bromo-1,3-dimethyl-5-(3-methylsulfonylcyclobutyl)oxybenzene
CID 118086779
3-(4-bromo-3,5-dimethylphenoxy)-1-methylcyclopentan-1-ol
CID 86697223
9-(4-bromo-3,5-dimethylphenoxy)-6-oxaspiro[4.5]decane
CID 107723955
(3R)-3-(4-bromo-3,5-dimethylphenoxy)oxolane;(3S)-oxolan-3-ol
CID 159598588
3-(4-bromo-3,5-dimethylphenoxy)-2,2-dimethylcyclobutan-1-one
CID 107727194
3-(3,4,5-trimethylphenoxy)piperidine
CID 91468136

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide?
The IUPAC name of (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide (CID 129388749) is (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide.
What is the SMILES notation for (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide?
The canonical SMILES for (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide is Cc1cc(O[C@H]2CCS(=O)(=O)NC2)cc(C)c1Br.
What is the InChIKey of (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide?
The InChIKey is OYAAGQXSESBIQP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8-5-11(6-9(2)12(8)13)17-10-3-4-18(15,16)14-7-10/h5-6,10,14H,3-4,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide?
(4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide has a molecular weight of 334.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-3,5-dimethylphenoxy)thiazinane 1,1-dioxide is sourced from PubChem (CID 129388749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).