(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

C19H21NOS — CID 10064057

IUPAC(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Sc2ccccc2)=N1
InChIInChI=1S/C19H21NOS/c1-19(2,3)17-13-21-18(20-17)15-11-7-8-12-16(15)22-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyGOPIYROCGYWUJD-QGZVFWFLSA-N
MW311.45 g/mol
LogP5.03
Rot. Bonds3

About (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 10064057) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID10064057
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccccc2Sc2ccccc2)=N1
InChIInChI=1S/C19H21NOS/c1-19(2,3)17-13-21-18(20-17)15-11-7-8-12-16(15)22-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyGOPIYROCGYWUJD-QGZVFWFLSA-N
XLogP5.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole (CID 10064057) is (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccccc2Sc2ccccc2)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is GOPIYROCGYWUJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NOS/c1-19(2,3)17-13-21-18(20-17)15-11-7-8-12-16(15)22-14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3/t17-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 311.45 g/mol, XLogP of 5.03, 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-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10064057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).