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

C6H9NO3S — CID 99645794

IUPAC(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid
SMILESC[C@H]1SC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C6H9NO3S/c1-3-5(8)7-4(2-11-3)6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKeyQJFTZLOJRRSNEI-QWWZWVQMSA-N
MW175.21 g/mol
LogP-0.31
Rot. Bonds1

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

(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 99645794) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid
PubChem CID99645794
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid
SMILESC[C@H]1SC[C@H](C(=O)O)NC1=O
InChIInChI=1S/C6H9NO3S/c1-3-5(8)7-4(2-11-3)6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKeyQJFTZLOJRRSNEI-QWWZWVQMSA-N
XLogP-0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5R)-2-methyl-5-(morpholine-4-carbonyl)thiomorpholin-3-one
CID 100816223
N-(4-methoxyphenyl)-6-methyl-5-oxothiomorpholine-3-carboxamide
CID 102553019
(3R,6R)-6-[(4-methylphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002015
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
(3S,6R)-6-[(4-bromophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002024
(4R)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 2825749
5-oxothiomorpholine-3-carboxylic acid
CID 3556697
7-(difluoromethyl)-5-oxo-1,4-thiazepane-3-carboxylic acid
CID 119053753
5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
CID 161449908
N-[1-[(1-amino-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide
CID 143290515

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid (CID 99645794) is (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid is C[C@H]1SC[C@H](C(=O)O)NC1=O.
What is the InChIKey of (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is QJFTZLOJRRSNEI-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-3-5(8)7-4(2-11-3)6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/t3-,4-/m1/s1.
What are the key properties of (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid?
(3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 175.21 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-methyl-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 99645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).