2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile

C13H15BrN2O2S2 — CID 114881163

IUPAC2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1cccc(Br)c1C#N
InChIInChI=1S/C13H15BrN2O2S2/c1-2-20(17,18)13-9-19-7-6-16(13)12-5-3-4-11(14)10(12)8-15/h3-5,13H,2,6-7,9H2,1H3
InChIKeyUJXHNTSCAXXZLW-UHFFFAOYSA-N
MW375.31 g/mol
LogP2.63
Rot. Bonds3

About 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile

2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile (PubChem CID 114881163) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
PubChem CID114881163
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
SMILESCCS(=O)(=O)C1CSCCN1c1cccc(Br)c1C#N
InChIInChI=1S/C13H15BrN2O2S2/c1-2-20(17,18)13-9-19-7-6-16(13)12-5-3-4-11(14)10(12)8-15/h3-5,13H,2,6-7,9H2,1H3
InChIKeyUJXHNTSCAXXZLW-UHFFFAOYSA-N
XLogP2.63
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethylsulfonylthiomorpholin-4-yl)-5-methylbenzonitrile
CID 107927610
2-(3-ethylsulfonylthiomorpholin-4-yl)benzoic acid
CID 66377379
4-chloro-2-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66376592
(1R)-1-[2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66376534
6-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carbonitrile
CID 66377758
[5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 114889729
(1R)-1-[2-(3-ethylsulfonylthiomorpholin-4-yl)-6-fluorophenyl]ethanol
CID 79035720
5-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-2-carbonitrile
CID 115487759
4-(5-bromo-2-pyridinyl)-3-ethylsulfonylthiomorpholine
CID 66375651
2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
CID 86811062
4-[4-(bromomethyl)-2-methylphenyl]-3-ethylsulfonylthiomorpholine
CID 107084326
4-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
CID 114903334

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile (CID 114881163) is 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile is CCS(=O)(=O)C1CSCCN1c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
The InChIKey is UJXHNTSCAXXZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-2-20(17,18)13-9-19-7-6-16(13)12-5-3-4-11(14)10(12)8-15/h3-5,13H,2,6-7,9H2,1H3.
What are the key properties of 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile?
2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile has a molecular weight of 375.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-ethylsulfonylthiomorpholin-4-yl)benzonitrile is sourced from PubChem (CID 114881163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).