3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one

C13H19NO2S — CID 175123055

IUPAC3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one
SMILESCC(=O)C(C)(c1cc(C)cs1)C1CNCCO1
InChIInChI=1S/C13H19NO2S/c1-9-6-12(17-8-9)13(3,10(2)15)11-7-14-4-5-16-11/h6,8,11,14H,4-5,7H2,1-3H3
InChIKeySMDDTQIFTKSWKM-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.89
Rot. Bonds3

About 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one

3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one (PubChem CID 175123055) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one
PubChem CID175123055
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one
SMILESCC(=O)C(C)(c1cc(C)cs1)C1CNCCO1
InChIInChI=1S/C13H19NO2S/c1-9-6-12(17-8-9)13(3,10(2)15)11-7-14-4-5-16-11/h6,8,11,14H,4-5,7H2,1-3H3
InChIKeySMDDTQIFTKSWKM-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylthiophen-2-yl)-1-morpholin-2-ylpropan-1-one
CID 175355720
2,3-dimethyl-3-morpholin-2-ylbutan-2-amine
CID 146666879
2-morpholin-2-ylpropan-2-ol
CID 83618264
(1R)-1-cyclohexyl-1-[(2R)-morpholin-2-yl]ethanol
CID 124746764
2-[2-(4-iodophenyl)propan-2-yl]morpholine
CID 174659430
ethyl 2-morpholin-2-yl-1,3-thiazole-4-carboxylate;hydrobromide
CID 146083082
tert-butyl N-methyl-N-[(2S)-morpholin-2-yl]carbamate
CID 97056703
ethane;1-morpholin-2-ylethanone
CID 143224838
2-(4-tert-butyl-2,6-dimethylphenyl)morpholine
CID 82296070
N-methyl-N-morpholin-2-ylacetamide
CID 141392838
1-[4-(2-bromoethoxy)phenyl]-2-methyl-2-morpholin-2-ylpropan-1-one
CID 175227681
2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)morpholine
CID 79796200

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one?
The IUPAC name of 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one (CID 175123055) is 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one is CC(=O)C(C)(c1cc(C)cs1)C1CNCCO1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one?
The InChIKey is SMDDTQIFTKSWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-6-12(17-8-9)13(3,10(2)15)11-7-14-4-5-16-11/h6,8,11,14H,4-5,7H2,1-3H3.
What are the key properties of 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one?
3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one has a molecular weight of 253.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-3-morpholin-2-ylbutan-2-one is sourced from PubChem (CID 175123055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).