3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole

C12H14BrNO3S — CID 18757267

IUPAC3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCCS(=O)(=O)c1ccc(Br)c(C)c1C1=NOCC1
InChIInChI=1S/C12H14BrNO3S/c1-3-18(15,16)11-5-4-9(13)8(2)12(11)10-6-7-17-14-10/h4-5H,3,6-7H2,1-2H3
InChIKeyRXQFHQDRPTUGSX-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.68
Rot. Bonds3

About 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole

3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 18757267) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole
PubChem CID18757267
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole
SMILESCCS(=O)(=O)c1ccc(Br)c(C)c1C1=NOCC1
InChIInChI=1S/C12H14BrNO3S/c1-3-18(15,16)11-5-4-9(13)8(2)12(11)10-6-7-17-14-10/h4-5H,3,6-7H2,1-2H3
InChIKeyRXQFHQDRPTUGSX-UHFFFAOYSA-N
XLogP2.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole (CID 18757267) is 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole is CCS(=O)(=O)c1ccc(Br)c(C)c1C1=NOCC1.
What is the InChIKey of 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is RXQFHQDRPTUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-3-18(15,16)11-5-4-9(13)8(2)12(11)10-6-7-17-14-10/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole?
3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 332.22 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-6-ethylsulfonyl-2-methylphenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 18757267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).