(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

C12H15NO3S — CID 11821105

IUPAC(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-3-11-12(13-8-16-11)17(14,15)10-6-4-9(2)5-7-10/h4-8,11-12H,3H2,1-2H3/t11-,12-/m0/s1
InChIKeyJQXMAWLOVPRNBN-RYUDHWBXSA-N
MW253.32 g/mol
LogP1.93
Rot. Bonds3

About (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 11821105) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID11821105
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H15NO3S/c1-3-11-12(13-8-16-11)17(14,15)10-6-4-9(2)5-7-10/h4-8,11-12H,3H2,1-2H3/t11-,12-/m0/s1
InChIKeyJQXMAWLOVPRNBN-RYUDHWBXSA-N
XLogP1.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 11821105) is (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is CC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is JQXMAWLOVPRNBN-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-3-11-12(13-8-16-11)17(14,15)10-6-4-9(2)5-7-10/h4-8,11-12H,3H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 253.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11821105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).