3-bromo-5-thiomorpholin-4-ylbenzonitrile

C11H11BrN2S — CID 102815217

IUPAC3-bromo-5-thiomorpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCSCC2)c1
InChIInChI=1S/C11H11BrN2S/c12-10-5-9(8-13)6-11(7-10)14-1-3-15-4-2-14/h5-7H,1-4H2
InChIKeyXEUKXQTUNRZGHW-UHFFFAOYSA-N
MW283.19 g/mol
LogP2.87
Rot. Bonds1

About 3-bromo-5-thiomorpholin-4-ylbenzonitrile

3-bromo-5-thiomorpholin-4-ylbenzonitrile (PubChem CID 102815217) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-bromo-5-thiomorpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-bromo-5-thiomorpholin-4-ylbenzonitrile
PubChem CID102815217
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name3-bromo-5-thiomorpholin-4-ylbenzonitrile
SMILESN#Cc1cc(Br)cc(N2CCSCC2)c1
InChIInChI=1S/C11H11BrN2S/c12-10-5-9(8-13)6-11(7-10)14-1-3-15-4-2-14/h5-7H,1-4H2
InChIKeyXEUKXQTUNRZGHW-UHFFFAOYSA-N
XLogP2.87
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
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3-[4-(azetidin-3-yl)piperazin-1-yl]-5-bromobenzonitrile
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3-bromo-5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzonitrile
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3-bromo-5-(4-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
CID 102818973
3-bromo-5-[3-(dimethylamino)piperidin-1-yl]benzonitrile
CID 102816721
3-bromo-5-(3,4-dihydro-1H-isoquinolin-2-yl)benzonitrile
CID 102815043
3-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 102819240
3-bromo-5-(3-methoxypiperidin-1-yl)benzonitrile
CID 102957756
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
N-[1-(3-bromo-5-cyanophenyl)pyrrolidin-3-yl]acetamide
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3-bromo-5-(2-methylazepan-1-yl)benzonitrile
CID 102816533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-thiomorpholin-4-ylbenzonitrile?
The IUPAC name of 3-bromo-5-thiomorpholin-4-ylbenzonitrile (CID 102815217) is 3-bromo-5-thiomorpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-bromo-5-thiomorpholin-4-ylbenzonitrile?
The canonical SMILES for 3-bromo-5-thiomorpholin-4-ylbenzonitrile is N#Cc1cc(Br)cc(N2CCSCC2)c1.
What is the InChIKey of 3-bromo-5-thiomorpholin-4-ylbenzonitrile?
The InChIKey is XEUKXQTUNRZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c12-10-5-9(8-13)6-11(7-10)14-1-3-15-4-2-14/h5-7H,1-4H2.
What are the key properties of 3-bromo-5-thiomorpholin-4-ylbenzonitrile?
3-bromo-5-thiomorpholin-4-ylbenzonitrile has a molecular weight of 283.19 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-thiomorpholin-4-ylbenzonitrile is sourced from PubChem (CID 102815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).