(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole

C17H17NO2S — CID 10957532

IUPAC(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)CC2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C17H17NO2S/c1-13-7-9-15(10-8-13)21(19)12-17-18-16(11-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,21-/m1/s1
InChIKeyITFKGZDFWSENPS-IIBYNOLFSA-N
MW299.40 g/mol
LogP3.27
Rot. Bonds4

About (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole

(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 10957532) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID10957532
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)CC2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C17H17NO2S/c1-13-7-9-15(10-8-13)21(19)12-17-18-16(11-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,21-/m1/s1
InChIKeyITFKGZDFWSENPS-IIBYNOLFSA-N
XLogP3.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 10957532) is (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)CC2=N[C@@H](c3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is ITFKGZDFWSENPS-IIBYNOLFSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-7-9-15(10-8-13)21(19)12-17-18-16(11-20-17)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-,21-/m1/s1.
What are the key properties of (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 299.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).