4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine

C13H18BrNO2S2 — CID 115650834

IUPAC4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
SMILESCCC1CN(S(=O)(=O)c2cc(Br)ccc2C)CCS1
InChIInChI=1S/C13H18BrNO2S2/c1-3-12-9-15(6-7-18-12)19(16,17)13-8-11(14)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyIUHVKUUXUWFNRR-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.27
Rot. Bonds3

About 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine

4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine (PubChem CID 115650834) has the molecular formula C13H18BrNO2S2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine.

Molecular Properties

Compound Name4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
PubChem CID115650834
Molecular FormulaC13H18BrNO2S2
Molecular Weight364.33 g/mol
Exact Mass363.00
IUPAC Name4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine
SMILESCCC1CN(S(=O)(=O)c2cc(Br)ccc2C)CCS1
InChIInChI=1S/C13H18BrNO2S2/c1-3-12-9-15(6-7-18-12)19(16,17)13-8-11(14)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyIUHVKUUXUWFNRR-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,5-dibromophenyl)sulfonyl-2-ethylthiomorpholine
CID 113242768
4-(4-bromo-2-chlorophenyl)sulfonyl-2-ethylthiomorpholine
CID 115650840
[4-bromo-3-(2-ethylthiomorpholin-4-yl)sulfonyl-5-methylphenyl]methanol
CID 114363321
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
4-(5-bromo-2-methylphenyl)sulfonyl-2,2-dimethylthiomorpholine
CID 113252457
4-(3-bromo-4-methoxyphenyl)sulfonyl-2-ethylthiomorpholine
CID 115650859
2-[4-(5-bromo-2-methylphenyl)sulfonylpiperazin-2-yl]ethanol
CID 166249305
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine?
The IUPAC name of 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine (CID 115650834) is 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine.
What is the SMILES notation for 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine?
The canonical SMILES for 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine is CCC1CN(S(=O)(=O)c2cc(Br)ccc2C)CCS1.
What is the InChIKey of 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine?
The InChIKey is IUHVKUUXUWFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S2/c1-3-12-9-15(6-7-18-12)19(16,17)13-8-11(14)5-4-10(13)2/h4-5,8,12H,3,6-7,9H2,1-2H3.
What are the key properties of 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine?
4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine has a molecular weight of 364.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylphenyl)sulfonyl-2-ethylthiomorpholine is sourced from PubChem (CID 115650834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).