3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one

C10H17NOS — CID 130158748

IUPAC3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCSC(C)C1
InChIInChI=1S/C10H17NOS/c1-8(2)6-10(12)11-4-5-13-9(3)7-11/h6,9H,4-5,7H2,1-3H3
InChIKeyHAAJNWXZOSKPGR-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.92
Rot. Bonds1

About 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one

3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one (PubChem CID 130158748) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
PubChem CID130158748
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCSC(C)C1
InChIInChI=1S/C10H17NOS/c1-8(2)6-10(12)11-4-5-13-9(3)7-11/h6,9H,4-5,7H2,1-3H3
InChIKeyHAAJNWXZOSKPGR-UHFFFAOYSA-N
XLogP1.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one (CID 130158748) is 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one is CC(C)=CC(=O)N1CCSC(C)C1.
What is the InChIKey of 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
The InChIKey is HAAJNWXZOSKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-8(2)6-10(12)11-4-5-13-9(3)7-11/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one?
3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylthiomorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 130158748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).