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

C18H19NO2S — CID 10935912

IUPAC(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)CC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C18H19NO2S/c1-14-7-9-17(10-8-14)22(20)13-18-19-16(12-21-18)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,22+/m0/s1
InChIKeyUBVMXKHQHSSLDD-KSFYIVLOSA-N
MW313.42 g/mol
LogP3.14
Rot. Bonds5

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

(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10935912) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID10935912
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)CC2=N[C@@H](Cc3ccccc3)CO2)cc1
InChIInChI=1S/C18H19NO2S/c1-14-7-9-17(10-8-14)22(20)13-18-19-16(12-21-18)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,22+/m0/s1
InChIKeyUBVMXKHQHSSLDD-KSFYIVLOSA-N
XLogP3.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.14
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
3-Fluoro-2-(4-methylsulfonylphenyl)-6-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169976
(4S)-2-[(1R,2R,3S)-3-(benzenesulfonyl)-2-phenylcyclohexyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 11304838
(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)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134907433
(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134907434
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole
CID 134907435
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole
CID 134907498

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole (CID 10935912) is (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)CC2=N[C@@H](Cc3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is UBVMXKHQHSSLDD-KSFYIVLOSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14-7-9-17(10-8-14)22(20)13-18-19-16(12-21-18)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3/t16-,22+/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 313.42 g/mol, XLogP of 3.14, 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-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10935912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).