(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole

C13H15NO3S — CID 134975786

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole
SMILESC/C=C/[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3S/c1-3-4-12-13(14-9-17-12)18(15,16)11-7-5-10(2)6-8-11/h3-9,12-13H,1-2H3/b4-3+/t12-,13-/m0/s1
InChIKeyUSODUXNSWCQSBA-GFSGRHGLSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds3

About (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole (PubChem CID 134975786) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole
PubChem CID134975786
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole
SMILESC/C=C/[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H15NO3S/c1-3-4-12-13(14-9-17-12)18(15,16)11-7-5-10(2)6-8-11/h3-9,12-13H,1-2H3/b4-3+/t12-,13-/m0/s1
InChIKeyUSODUXNSWCQSBA-GFSGRHGLSA-N
XLogP2.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole (CID 134975786) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole is C/C=C/[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is USODUXNSWCQSBA-GFSGRHGLSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-4-12-13(14-9-17-12)18(15,16)11-7-5-10(2)6-8-11/h3-9,12-13H,1-2H3/b4-3+/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 265.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-[(E)-prop-1-enyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134975786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).