5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole

C11H13ClN2O3S — CID 139752478

IUPAC5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole
SMILESCC1(CCl)CC(S(=O)(=O)Cc2ccccn2)=NO1
InChIInChI=1S/C11H13ClN2O3S/c1-11(8-12)6-10(14-17-11)18(15,16)7-9-4-2-3-5-13-9/h2-5H,6-8H2,1H3
InChIKeyFEEDUOAXAUONAS-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.73
Rot. Bonds3

About 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole

5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole (PubChem CID 139752478) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole
PubChem CID139752478
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole
SMILESCC1(CCl)CC(S(=O)(=O)Cc2ccccn2)=NO1
InChIInChI=1S/C11H13ClN2O3S/c1-11(8-12)6-10(14-17-11)18(15,16)7-9-4-2-3-5-13-9/h2-5H,6-8H2,1H3
InChIKeyFEEDUOAXAUONAS-UHFFFAOYSA-N
XLogP1.73
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole
CID 12533400
pyridin-2-ylmethanesulfonyl chloride
CID 3707521
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CID 174751578
acetic acid;2-(methylsulfonylmethyl)pyridine
CID 174445775
2-(chloromethyl)pyridine;hydron;chloride
CID 67269716
(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 166268779
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CID 63135869
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 79186723
3-fluoro-4-(pyridin-2-ylmethylsulfonyl)aniline
CID 81192175
3-pyridin-2-ylpropanoyl chloride;hydrochloride
CID 87464337
2-(difluoromethylsulfonylmethyl)pyridine
CID 66972194
5-methyl-5-pyridin-2-ylcyclohexane-1,3-dione
CID 149038728

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole (CID 139752478) is 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole is CC1(CCl)CC(S(=O)(=O)Cc2ccccn2)=NO1.
What is the InChIKey of 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole?
The InChIKey is FEEDUOAXAUONAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-11(8-12)6-10(14-17-11)18(15,16)7-9-4-2-3-5-13-9/h2-5H,6-8H2,1H3.
What are the key properties of 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole?
5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole has a molecular weight of 288.76 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-5-methyl-3-(pyridin-2-ylmethylsulfonyl)-4H-1,2-oxazole is sourced from PubChem (CID 139752478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).