(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

C12H12BrNO3S — CID 95002024

IUPAC(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@H](Cc2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C12H12BrNO3S/c13-8-3-1-7(2-4-8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyBQFYRTNWDVLDCU-NXEZZACHSA-N
MW330.20 g/mol
LogP1.68
Rot. Bonds3

About (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 95002024) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID95002024
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@H]1CS[C@H](Cc2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C12H12BrNO3S/c13-8-3-1-7(2-4-8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m1/s1
InChIKeyBQFYRTNWDVLDCU-NXEZZACHSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002015
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276026
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
(2R,5R)-2-[(4-fluorophenyl)methyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]thiomorpholin-3-one
CID 51648628
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
CID 17190499
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 95002024) is (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(O)[C@H]1CS[C@H](Cc2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is BQFYRTNWDVLDCU-NXEZZACHSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-8-3-1-7(2-4-8)5-10-11(15)14-9(6-18-10)12(16)17/h1-4,9-10H,5-6H2,(H,14,15)(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 95002024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).