3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one

C11H20ClNO3S2 — CID 66376553

IUPAC3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C11H20ClNO3S2/c1-4-18(15,16)9-7-17-6-5-13(9)10(14)11(2,3)8-12/h9H,4-8H2,1-3H3
InChIKeyAJGSKLXOUGBZMZ-UHFFFAOYSA-N
MW313.87 g/mol
LogP1.59
Rot. Bonds4

About 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one

3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 66376553) has the molecular formula C11H20ClNO3S2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID66376553
Molecular FormulaC11H20ClNO3S2
Molecular Weight313.87 g/mol
Exact Mass313.06
IUPAC Name3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)(C)CCl
InChIInChI=1S/C11H20ClNO3S2/c1-4-18(15,16)9-7-17-6-5-13(9)10(14)11(2,3)8-12/h9H,4-8H2,1-3H3
InChIKeyAJGSKLXOUGBZMZ-UHFFFAOYSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(3-ethylsulfonylthiomorpholine-4-carbonyl)butanenitrile
CID 66376207
2-(tert-butylamino)-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 79256888
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
[2-(aminomethyl)cyclopentyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66375815
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
(3-ethylsulfonylthiomorpholin-4-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901244

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one (CID 66376553) is 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one is CCS(=O)(=O)C1CSCCN1C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is AJGSKLXOUGBZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S2/c1-4-18(15,16)9-7-17-6-5-13(9)10(14)11(2,3)8-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one?
3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 313.87 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 66376553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).