thiomorpholin-4-ylmethyl 2-methylprop-2-enoate

C9H15NO2S — CID 59288987

IUPACthiomorpholin-4-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN1CCSCC1
InChIInChI=1S/C9H15NO2S/c1-8(2)9(11)12-7-10-3-5-13-6-4-10/h1,3-7H2,2H3
InChIKeyKQWUMOQIHZTHCT-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.11
Rot. Bonds3

About thiomorpholin-4-ylmethyl 2-methylprop-2-enoate

thiomorpholin-4-ylmethyl 2-methylprop-2-enoate (PubChem CID 59288987) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is thiomorpholin-4-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namethiomorpholin-4-ylmethyl 2-methylprop-2-enoate
PubChem CID59288987
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namethiomorpholin-4-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN1CCSCC1
InChIInChI=1S/C9H15NO2S/c1-8(2)9(11)12-7-10-3-5-13-6-4-10/h1,3-7H2,2H3
InChIKeyKQWUMOQIHZTHCT-UHFFFAOYSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of thiomorpholin-4-ylmethyl 2-methylprop-2-enoate (CID 59288987) is thiomorpholin-4-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for thiomorpholin-4-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for thiomorpholin-4-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCN1CCSCC1.
What is the InChIKey of thiomorpholin-4-ylmethyl 2-methylprop-2-enoate?
The InChIKey is KQWUMOQIHZTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8(2)9(11)12-7-10-3-5-13-6-4-10/h1,3-7H2,2H3.
What are the key properties of thiomorpholin-4-ylmethyl 2-methylprop-2-enoate?
thiomorpholin-4-ylmethyl 2-methylprop-2-enoate has a molecular weight of 201.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59288987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).