ethane;4-propylthiomorpholine-3-carboxylic acid

C12H27NO2S — CID 143432534

IUPACethane;4-propylthiomorpholine-3-carboxylic acid
SMILESCC.CC.CCCN1CCSCC1C(=O)O
InChIInChI=1S/C8H15NO2S.2C2H6/c1-2-3-9-4-5-12-6-7(9)8(10)11;2*1-2/h7H,2-6H2,1H3,(H,10,11);2*1-2H3
InChIKeyJTEKJUNYSSCGTE-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.95
Rot. Bonds3

About ethane;4-propylthiomorpholine-3-carboxylic acid

ethane;4-propylthiomorpholine-3-carboxylic acid (PubChem CID 143432534) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is ethane;4-propylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;4-propylthiomorpholine-3-carboxylic acid
PubChem CID143432534
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Nameethane;4-propylthiomorpholine-3-carboxylic acid
SMILESCC.CC.CCCN1CCSCC1C(=O)O
InChIInChI=1S/C8H15NO2S.2C2H6/c1-2-3-9-4-5-12-6-7(9)8(10)11;2*1-2/h7H,2-6H2,1H3,(H,10,11);2*1-2H3
InChIKeyJTEKJUNYSSCGTE-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;4-propylthiomorpholine-3-carboxylic 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 ethane;4-propylthiomorpholine-3-carboxylic acid?
The IUPAC name of ethane;4-propylthiomorpholine-3-carboxylic acid (CID 143432534) is ethane;4-propylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for ethane;4-propylthiomorpholine-3-carboxylic acid?
The canonical SMILES for ethane;4-propylthiomorpholine-3-carboxylic acid is CC.CC.CCCN1CCSCC1C(=O)O.
What is the InChIKey of ethane;4-propylthiomorpholine-3-carboxylic acid?
The InChIKey is JTEKJUNYSSCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S.2C2H6/c1-2-3-9-4-5-12-6-7(9)8(10)11;2*1-2/h7H,2-6H2,1H3,(H,10,11);2*1-2H3.
What are the key properties of ethane;4-propylthiomorpholine-3-carboxylic acid?
ethane;4-propylthiomorpholine-3-carboxylic acid has a molecular weight of 249.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 143432534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).