4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile

C13H13BrN2O2S — CID 122134535

IUPAC4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
SMILESCOc1cc(Br)ccc1C(=O)N1CCSCC1C#N
InChIInChI=1S/C13H13BrN2O2S/c1-18-12-6-9(14)2-3-11(12)13(17)16-4-5-19-8-10(16)7-15/h2-3,6,10H,4-5,8H2,1H3
InChIKeyCMFMCCJPMXTVTB-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.54
Rot. Bonds2

About 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile

4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile (PubChem CID 122134535) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
PubChem CID122134535
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
SMILESCOc1cc(Br)ccc1C(=O)N1CCSCC1C#N
InChIInChI=1S/C13H13BrN2O2S/c1-18-12-6-9(14)2-3-11(12)13(17)16-4-5-19-8-10(16)7-15/h2-3,6,10H,4-5,8H2,1H3
InChIKeyCMFMCCJPMXTVTB-UHFFFAOYSA-N
XLogP2.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile?
The IUPAC name of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile (CID 122134535) is 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile is COc1cc(Br)ccc1C(=O)N1CCSCC1C#N.
What is the InChIKey of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile?
The InChIKey is CMFMCCJPMXTVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-18-12-6-9(14)2-3-11(12)13(17)16-4-5-19-8-10(16)7-15/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile?
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile has a molecular weight of 341.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile is sourced from PubChem (CID 122134535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).