thiomorpholin-4-yl 2-methylpropanoate

C8H15NO2S — CID 174585059

IUPACthiomorpholin-4-yl 2-methylpropanoate
SMILESCC(C)C(=O)ON1CCSCC1
InChIInChI=1S/C8H15NO2S/c1-7(2)8(10)11-9-3-5-12-6-4-9/h7H,3-6H2,1-2H3
InChIKeyAEJIRSCQHNVKIC-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.15
Rot. Bonds2

About thiomorpholin-4-yl 2-methylpropanoate

thiomorpholin-4-yl 2-methylpropanoate (PubChem CID 174585059) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is thiomorpholin-4-yl 2-methylpropanoate.

Molecular Properties

Compound Namethiomorpholin-4-yl 2-methylpropanoate
PubChem CID174585059
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Namethiomorpholin-4-yl 2-methylpropanoate
SMILESCC(C)C(=O)ON1CCSCC1
InChIInChI=1S/C8H15NO2S/c1-7(2)8(10)11-9-3-5-12-6-4-9/h7H,3-6H2,1-2H3
InChIKeyAEJIRSCQHNVKIC-UHFFFAOYSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-yl 2-methylpropanoate?
The IUPAC name of thiomorpholin-4-yl 2-methylpropanoate (CID 174585059) is thiomorpholin-4-yl 2-methylpropanoate.
What is the SMILES notation for thiomorpholin-4-yl 2-methylpropanoate?
The canonical SMILES for thiomorpholin-4-yl 2-methylpropanoate is CC(C)C(=O)ON1CCSCC1.
What is the InChIKey of thiomorpholin-4-yl 2-methylpropanoate?
The InChIKey is AEJIRSCQHNVKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(2)8(10)11-9-3-5-12-6-4-9/h7H,3-6H2,1-2H3.
What are the key properties of thiomorpholin-4-yl 2-methylpropanoate?
thiomorpholin-4-yl 2-methylpropanoate has a molecular weight of 189.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-yl 2-methylpropanoate is sourced from PubChem (CID 174585059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).