4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine

C13H18BrNO2S2 — CID 66378295

IUPAC4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S2/c1-2-19(16,17)13-10-18-8-7-15(13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyRUJFCLZLRPHRMQ-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.76
Rot. Bonds4

About 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine

4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66378295) has the molecular formula C13H18BrNO2S2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine
PubChem CID66378295
Molecular FormulaC13H18BrNO2S2
Molecular Weight364.33 g/mol
Exact Mass363.00
IUPAC Name4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S2/c1-2-19(16,17)13-10-18-8-7-15(13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3
InChIKeyRUJFCLZLRPHRMQ-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]phenyl]ethanamine
CID 66377959
5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-N-methylpyridin-2-amine
CID 66378491
4-[(4-iodophenyl)methyl]-3-methylsulfonylthiomorpholine
CID 66383011
4-(5-bromo-2-pyridinyl)-3-ethylsulfonylthiomorpholine
CID 66375651
4-(2-bromoethyl)-3-ethylsulfonylthiomorpholine
CID 66375585
4-(2-chloroethyl)-3-ethylsulfonylthiomorpholine
CID 66378487
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine
CID 66378294
4-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-N-methylpyridin-2-amine
CID 66377913
4-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-3-ethylsulfonylthiomorpholine
CID 66378095
[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 114889729
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334
3-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylaniline
CID 66384075

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine (CID 66378295) is 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1Cc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is RUJFCLZLRPHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S2/c1-2-19(16,17)13-10-18-8-7-15(13)9-11-3-5-12(14)6-4-11/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine?
4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 364.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66378295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).