3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one

C10H19NOS — CID 20590490

IUPAC3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSCC1
InChIInChI=1S/C10H19NOS/c1-10(2,3)8-9(12)11-4-6-13-7-5-11/h4-8H2,1-3H3
InChIKeyHRJUKGPPSNESGR-UHFFFAOYSA-N
MW201.33 g/mol
LogP2.00
Rot. Bonds1

About 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one

3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 20590490) has the molecular formula C10H19NOS and a molecular weight of 201.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID20590490
Molecular FormulaC10H19NOS
Molecular Weight201.33 g/mol
Exact Mass201.12
IUPAC Name3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSCC1
InChIInChI=1S/C10H19NOS/c1-10(2,3)8-9(12)11-4-6-13-7-5-11/h4-8H2,1-3H3
InChIKeyHRJUKGPPSNESGR-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Butyrylthiomorpholine
CID 784954
2-(Aminomethyl)-2-ethyl-1-thiomorpholin-4-ylbutan-1-one
CID 86814201
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
1-(2,6-Dimethylthiomorpholin-4-yl)propan-1-one
CID 20483515
4,4-Dimethyl-1-thiomorpholin-4-ylpentan-1-one
CID 21060378
3-Methyl-1-(1-methylthiomorpholin-1-ium-4-yl)butan-1-one
CID 21345370
3-Methyl-1-thiomorpholin-4-ylbutan-1-one
CID 21345372
3-Methyl-1-(1-methylidene-1,4-thiazinan-4-yl)butan-1-one
CID 22980207
2,2-Dimethyl-1-(thiomorpholin-4-yl)propan-1-one
CID 23557246
2-Methyl-1-(thiomorpholin-4-yl)propan-1-one
CID 53853837
1-Thiomorpholin-4-ylpentan-1-one
CID 53922296

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one (CID 20590490) is 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one is CC(C)(C)CC(=O)N1CCSCC1.
What is the InChIKey of 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is HRJUKGPPSNESGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS/c1-10(2,3)8-9(12)11-4-6-13-7-5-11/h4-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one?
3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 201.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 20590490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).