4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid

C12H12BrNO3S — CID 84608760

IUPAC4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CSCC2C(=O)O)cc1Br
InChIInChI=1S/C12H12BrNO3S/c1-7-2-3-8(4-9(7)13)14-10(12(16)17)5-18-6-11(14)15/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyVLUOIFXATSWVIA-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.29
Rot. Bonds2

About 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid

4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 84608760) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
PubChem CID84608760
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CSCC2C(=O)O)cc1Br
InChIInChI=1S/C12H12BrNO3S/c1-7-2-3-8(4-9(7)13)14-10(12(16)17)5-18-6-11(14)15/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyVLUOIFXATSWVIA-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
CID 84607582
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
(2S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 42260725
2-[3-(3-bromo-4-methylphenyl)-1-methyl-2-oxoimidazolidin-4-yl]acetic acid
CID 84607617
4-(3-bromo-4-methylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009573
1-(3-bromo-4-methylphenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
CID 117022358
4-(4-bromo-3-methylphenyl)thiomorpholine-3,5-dione
CID 112683688
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
2-(3-bromo-4-methylphenyl)-1-(thietan-3-yl)ethanone
CID 164644463
1-(3-bromo-4-methylphenyl)-3-(hydroxymethyl)-4,6-dimethylpiperazin-2-one
CID 84607852
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid (CID 84608760) is 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid is Cc1ccc(N2C(=O)CSCC2C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is VLUOIFXATSWVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-7-2-3-8(4-9(7)13)14-10(12(16)17)5-18-6-11(14)15/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid?
4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 84608760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).