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

C12H12ClNO3S — CID 95002052

IUPAC(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](Cc2cccc(Cl)c2)C(=O)N1
InChIInChI=1S/C12H12ClNO3S/c13-8-3-1-2-7(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-/m0/s1
InChIKeyXAJGLNRIUDZGSF-UWVGGRQHSA-N
MW285.75 g/mol
LogP1.57
Rot. Bonds3

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

(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 95002052) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID95002052
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@@H](Cc2cccc(Cl)c2)C(=O)N1
InChIInChI=1S/C12H12ClNO3S/c13-8-3-1-2-7(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-/m0/s1
InChIKeyXAJGLNRIUDZGSF-UWVGGRQHSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276026
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002024
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112574745
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
(4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107773712
(2R,4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40649091
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
CID 124592994
(4R)-4-[(3-chlorophenyl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 98060076

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 95002052) is (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(O)[C@@H]1CS[C@@H](Cc2cccc(Cl)c2)C(=O)N1.
What is the InChIKey of (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is XAJGLNRIUDZGSF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-3-1-2-7(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-/m0/s1.
What are the key properties of (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 95002052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).