6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid

C7H11NO3S — CID 3797863

IUPAC6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
SMILESCC1(C)SCC(C(=O)O)NC1=O
InChIInChI=1S/C7H11NO3S/c1-7(2)6(11)8-4(3-12-7)5(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyGWMBJMYQZAVSRN-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.08
Rot. Bonds1

About 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid

6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 3797863) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
PubChem CID3797863
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid
SMILESCC1(C)SCC(C(=O)O)NC1=O
InChIInChI=1S/C7H11NO3S/c1-7(2)6(11)8-4(3-12-7)5(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyGWMBJMYQZAVSRN-UHFFFAOYSA-N
XLogP0.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid (CID 3797863) is 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid is CC1(C)SCC(C(=O)O)NC1=O.
What is the InChIKey of 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is GWMBJMYQZAVSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(2)6(11)8-4(3-12-7)5(9)10/h4H,3H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 189.24 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 3797863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).