2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one

C8H13NOS — CID 54222177

IUPAC2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NOS/c1-7(2)8(10)9-3-5-11-6-4-9/h1,3-6H2,2H3
InChIKeyQDJFQUNXPGQVBH-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.14
Rot. Bonds1

About 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one

2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one (PubChem CID 54222177) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one
PubChem CID54222177
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NOS/c1-7(2)8(10)9-3-5-11-6-4-9/h1,3-6H2,2H3
InChIKeyQDJFQUNXPGQVBH-UHFFFAOYSA-N
XLogP1.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one 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-methyl-1-thiomorpholin-4-ylprop-2-en-1-one?
The IUPAC name of 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one (CID 54222177) is 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one?
The canonical SMILES for 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one is C=C(C)C(=O)N1CCSCC1.
What is the InChIKey of 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one?
The InChIKey is QDJFQUNXPGQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(2)8(10)9-3-5-11-6-4-9/h1,3-6H2,2H3.
What are the key properties of 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one?
2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one has a molecular weight of 171.26 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-thiomorpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 54222177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).