4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid

C12H12BrNO3S — CID 78979585

IUPAC4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyUKOSRXCYKMZCKH-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.09
Rot. Bonds2

About 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid

4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid (PubChem CID 78979585) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
PubChem CID78979585
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyUKOSRXCYKMZCKH-UHFFFAOYSA-N
XLogP2.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
CID 82903831
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 78980377
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
4-(3-bromo-4-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 78980259

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid (CID 78979585) is 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccccc1Br.
What is the InChIKey of 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is UKOSRXCYKMZCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-9-4-2-1-3-8(9)11(15)14-5-6-18-7-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid?
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78979585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).