1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one

C10H17NOS — CID 79036635

IUPAC1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C10H17NOS/c1-4-5-10(12)11-6-8(2)13-9(3)7-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRNMBCXIDVGBWJN-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.91
Rot. Bonds1

About 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one

1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one (PubChem CID 79036635) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one
PubChem CID79036635
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C10H17NOS/c1-4-5-10(12)11-6-8(2)13-9(3)7-11/h4-5,8-9H,6-7H2,1-3H3
InChIKeyRNMBCXIDVGBWJN-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one?
The IUPAC name of 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one (CID 79036635) is 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one is CC=CC(=O)N1CC(C)SC(C)C1.
What is the InChIKey of 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one?
The InChIKey is RNMBCXIDVGBWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-4-5-10(12)11-6-8(2)13-9(3)7-11/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one?
1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one has a molecular weight of 199.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylthiomorpholin-4-yl)but-2-en-1-one is sourced from PubChem (CID 79036635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).