(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid

C12H13NO3S — CID 25323506

IUPAC(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C1N[C@@H](C(=O)O)CS[C@H]1Cc1ccccc1
InChIInChI=1S/C12H13NO3S/c14-11-10(6-8-4-2-1-3-5-8)17-7-9(13-11)12(15)16/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyQAWMNMNSMZUBGW-ZJUUUORDSA-N
MW251.31 g/mol
LogP0.91
Rot. Bonds3

About (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid

(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 25323506) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
PubChem CID25323506
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C1N[C@@H](C(=O)O)CS[C@H]1Cc1ccccc1
InChIInChI=1S/C12H13NO3S/c14-11-10(6-8-4-2-1-3-5-8)17-7-9(13-11)12(15)16/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyQAWMNMNSMZUBGW-ZJUUUORDSA-N
XLogP0.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid (CID 25323506) is (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid is O=C1N[C@@H](C(=O)O)CS[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is QAWMNMNSMZUBGW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11-10(6-8-4-2-1-3-5-8)17-7-9(13-11)12(15)16/h1-5,9-10H,6-7H2,(H,13,14)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid?
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 25323506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).