4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one

C9H15NO3S2 — CID 71996980

IUPAC4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCS(C)(=O)=O)c1C
InChIInChI=1S/C9H15NO3S2/c1-7-8(2)14-9(11)10(7)5-4-6-15(3,12)13/h4-6H2,1-3H3
InChIKeyFMKBSOBWZXXQNG-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.96
Rot. Bonds4

About 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one

4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one (PubChem CID 71996980) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one
PubChem CID71996980
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Name4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one
SMILESCc1sc(=O)n(CCCS(C)(=O)=O)c1C
InChIInChI=1S/C9H15NO3S2/c1-7-8(2)14-9(11)10(7)5-4-6-15(3,12)13/h4-6H2,1-3H3
InChIKeyFMKBSOBWZXXQNG-UHFFFAOYSA-N
XLogP0.96
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one (CID 71996980) is 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one is Cc1sc(=O)n(CCCS(C)(=O)=O)c1C.
What is the InChIKey of 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one?
The InChIKey is FMKBSOBWZXXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-7-8(2)14-9(11)10(7)5-4-6-15(3,12)13/h4-6H2,1-3H3.
What are the key properties of 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one?
4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one has a molecular weight of 249.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-(3-methylsulfonylpropyl)-1,3-thiazol-2-one is sourced from PubChem (CID 71996980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).