3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one

C10H20NOS+ — CID 21345370

IUPAC3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one
SMILESCC(C)CC(=O)N1CC[S+](C)CC1
InChIInChI=1S/C10H20NOS/c1-9(2)8-10(12)11-4-6-13(3)7-5-11/h9H,4-8H2,1-3H3/q+1
InChIKeyXJPAJXIDDDLLEA-UHFFFAOYSA-N
MW202.34 g/mol
LogP1.12
Rot. Bonds2

About 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one

3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one (PubChem CID 21345370) has the molecular formula C10H20NOS+ and a molecular weight of 202.34 g/mol. Its IUPAC name is 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one
PubChem CID21345370
Molecular FormulaC10H20NOS+
Molecular Weight202.34 g/mol
Exact Mass202.13
IUPAC Name3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one
SMILESCC(C)CC(=O)N1CC[S+](C)CC1
InChIInChI=1S/C10H20NOS/c1-9(2)8-10(12)11-4-6-13(3)7-5-11/h9H,4-8H2,1-3H3/q+1
InChIKeyXJPAJXIDDDLLEA-UHFFFAOYSA-N
XLogP1.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Butyrylthiomorpholine
CID 784954
2-Butan-2-ylsulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3301153
1-[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]-4-methylpentan-1-one
CID 96537722
2,2-Difluoro-4-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 57700447
3-Fluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
CID 132137652
3,3-Difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 126767711
(2R)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 129348320
(2S)-3,3-difluoro-2-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 129348321
2-Fluoro-2-methyl-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 130165143
1-(2,2-Dimethylthiomorpholin-4-yl)-2-fluoro-2-methylpropan-1-one
CID 130165211
2-Ethylsulfanyl-3-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 154747506
4-(Cyclobutylcarbonyl)thiomorpholine
CID 15132484

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one (CID 21345370) is 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one is CC(C)CC(=O)N1CC[S+](C)CC1.
What is the InChIKey of 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one?
The InChIKey is XJPAJXIDDDLLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NOS/c1-9(2)8-10(12)11-4-6-13(3)7-5-11/h9H,4-8H2,1-3H3/q+1.
What are the key properties of 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one?
3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one has a molecular weight of 202.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one is sourced from PubChem (CID 21345370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).