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

C18H19NO2S — CID 11056095

IUPAC(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-8-10-16(11-9-13)22(20)14(2)18-19-17(12-21-18)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14?,17-,22-/m1/s1
InChIKeyKJGTWKUSXUXSIB-XAFZNHKBSA-N
MW313.42 g/mol
LogP3.66
Rot. Bonds4

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

(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 11056095) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID11056095
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)C(C)C2=N[C@@H](c3ccccc3)CO2)cc1
InChIInChI=1S/C18H19NO2S/c1-13-8-10-16(11-9-13)22(20)14(2)18-19-17(12-21-18)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14?,17-,22-/m1/s1
InChIKeyKJGTWKUSXUXSIB-XAFZNHKBSA-N
XLogP3.66
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-Difluorophenyl)-4-(4-nonylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 15007824
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
2-(2,6-Difluorophenyl)-4,5-dihydro-4-[4-[(1-methylethyl)thio]phenyl]oxazole
CID 76319747
(S)-4-Phenyl-2-(2-((S)-p-tolylsulfinyl)phenyl)-4,5-dihydrooxazole
CID 138550917
(4S)-4-phenyl-2-[2-[(R)-propan-2-ylsulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550974
2-(2,6-Difluorophenyl)-4-(4-methylsulfinylphenyl)-4,5-dihydro-1,3-oxazole
CID 76312515
2-(2,6-Difluorophenyl)-4-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 76334203
2-Tert-butyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 58661840
5-(4-Fluorophenyl)-2-methyl-4-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 141819252
3-Fluoro-2-(4-methylsulfonylphenyl)-6-(thiolan-2-ylmethoxy)-2,3,4,5-tetrahydropyridine
CID 156169976
(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 96536285
4-(4-Methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
CID 164678311

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 11056095) is (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)C(C)C2=N[C@@H](c3ccccc3)CO2)cc1.
What is the InChIKey of (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is KJGTWKUSXUXSIB-XAFZNHKBSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-13-8-10-16(11-9-13)22(20)14(2)18-19-17(12-21-18)15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14?,17-,22-/m1/s1.
What are the key properties of (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 313.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11056095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).