(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole

C20H23NO2S — CID 101265563

IUPAC(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)C(C)(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C20H23NO2S/c1-15-9-11-18(12-10-15)24(22)20(2,3)19-21-17(14-23-19)13-16-7-5-4-6-8-16/h4-12,17H,13-14H2,1-3H3/t17-,24?/m0/s1
InChIKeySHWLXAYSRCOWGM-KEJDIYNNSA-N
MW341.48 g/mol
LogP3.92
Rot. Bonds5

About (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 101265563) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID101265563
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)C(C)(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C20H23NO2S/c1-15-9-11-18(12-10-15)24(22)20(2,3)19-21-17(14-23-19)13-16-7-5-4-6-8-16/h4-12,17H,13-14H2,1-3H3/t17-,24?/m0/s1
InChIKeySHWLXAYSRCOWGM-KEJDIYNNSA-N
XLogP3.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
(4S,5R)-4-(Fluoromethyl)-5-[4-(methylsulfinyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
CID 59699464
(2S,5R)-3,6-diethoxy-5-[3-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]propyl]-5-methyl-2-propan-2-yl-2H-pyrazine
CID 68176900
(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 96536285
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
CID 134907366
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
CID 134907367
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(3-phenylpropyl)-4,5-dihydro-1,3-oxazole
CID 134907385
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
CID 134907386
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole
CID 134907498
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole
CID 134907499
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(9-phenylnonyl)-4,5-dihydro-1,3-oxazole
CID 134907592
(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
CID 166448293

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole (CID 101265563) is (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)C(C)(C)C2=N[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SHWLXAYSRCOWGM-KEJDIYNNSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-15-9-11-18(12-10-15)24(22)20(2,3)19-21-17(14-23-19)13-16-7-5-4-6-8-16/h4-12,17H,13-14H2,1-3H3/t17-,24?/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 341.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101265563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).