2,2-dimethylthiomorpholine-3-carboxylic acid

C7H13NO2S — CID 13127852

IUPAC2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCNC1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyPPNGSCRYZMXTEK-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.55
Rot. Bonds1

About 2,2-dimethylthiomorpholine-3-carboxylic acid

2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 13127852) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID13127852
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCNC1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)
InChIKeyPPNGSCRYZMXTEK-UHFFFAOYSA-N
XLogP0.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethylthiomorpholine-3-carboxylic acid (CID 13127852) is 2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCNC1C(=O)O.
What is the InChIKey of 2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is PPNGSCRYZMXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2,2-dimethylthiomorpholine-3-carboxylic acid?
2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 13127852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).