2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid

C7H11NO3S — CID 14039526

IUPAC2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid
SMILESCC1(C)SCC(=O)NC1C(=O)O
InChIInChI=1S/C7H11NO3S/c1-7(2)5(6(10)11)8-4(9)3-12-7/h5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBWBSSMBCOJPCKE-UHFFFAOYSA-N
MW189.24 g/mol
LogP0.08
Rot. Bonds1

About 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid

2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 14039526) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid
PubChem CID14039526
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid
SMILESCC1(C)SCC(=O)NC1C(=O)O
InChIInChI=1S/C7H11NO3S/c1-7(2)5(6(10)11)8-4(9)3-12-7/h5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyBWBSSMBCOJPCKE-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 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid (CID 14039526) is 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid is CC1(C)SCC(=O)NC1C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is BWBSSMBCOJPCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-7(2)5(6(10)11)8-4(9)3-12-7/h5H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid?
2,2-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 2,2-dimethyl-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 14039526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).