2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid

C9H17NO2S — CID 59815681

IUPAC2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid
SMILESCC(C)(CN1CCSCC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-9(2,8(11)12)7-10-3-5-13-6-4-10/h3-7H2,1-2H3,(H,11,12)
InChIKeyRXMAKSQKTUBLCI-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.15
Rot. Bonds3

About 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid

2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid (PubChem CID 59815681) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid
PubChem CID59815681
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid
SMILESCC(C)(CN1CCSCC1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-9(2,8(11)12)7-10-3-5-13-6-4-10/h3-7H2,1-2H3,(H,11,12)
InChIKeyRXMAKSQKTUBLCI-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid (CID 59815681) is 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid is CC(C)(CN1CCSCC1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid?
The InChIKey is RXMAKSQKTUBLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,8(11)12)7-10-3-5-13-6-4-10/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid?
2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-thiomorpholin-4-ylpropanoic acid is sourced from PubChem (CID 59815681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).