(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole

C16H23NO2S — CID 11822492

IUPAC(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C16H23NO2S/c1-11-6-8-13(9-7-11)20(18)12(2)15-17-14(10-19-15)16(3,4)5/h6-9,12,14H,10H2,1-5H3/t12?,14-,20-/m1/s1
InChIKeyWEEMVPXYJLAURV-PYLJCWNQSA-N
MW293.43 g/mol
LogP3.33
Rot. Bonds3

About (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 11822492) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
PubChem CID11822492
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C16H23NO2S/c1-11-6-8-13(9-7-11)20(18)12(2)15-17-14(10-19-15)16(3,4)5/h6-9,12,14H,10H2,1-5H3/t12?,14-,20-/m1/s1
InChIKeyWEEMVPXYJLAURV-PYLJCWNQSA-N
XLogP3.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11403281
N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 102219254
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
CID 156650232
(4S)-4-tert-butyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 9992269
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10515842
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
(4S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10825597
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10881369
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10902460
(4S)-4-benzyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10903968

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole (CID 11822492) is (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)C(C)C2=N[C@@H](C(C)(C)C)CO2)cc1.
What is the InChIKey of (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is WEEMVPXYJLAURV-PYLJCWNQSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-6-8-13(9-7-11)20(18)12(2)15-17-14(10-19-15)16(3,4)5/h6-9,12,14H,10H2,1-5H3/t12?,14-,20-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 293.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11822492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).