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

C23H23NOS — CID 135081920

IUPAC(4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Sc2ccccc2)=N1
InChIInChI=1S/C23H23NOS/c1-23(2,3)20-15-25-22(24-20)19-14-13-16-9-7-8-12-18(16)21(19)26-17-10-5-4-6-11-17/h4-14,20H,15H2,1-3H3/t20-/m1/s1
InChIKeyWMFYVNFAGYYWQG-HXUWFJFHSA-N
MW361.51 g/mol
LogP6.18
Rot. Bonds3

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

(4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 135081920) has the molecular formula C23H23NOS and a molecular weight of 361.51 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID135081920
Molecular FormulaC23H23NOS
Molecular Weight361.51 g/mol
Exact Mass361.15
IUPAC Name(4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Sc2ccccc2)=N1
InChIInChI=1S/C23H23NOS/c1-23(2,3)20-15-25-22(24-20)19-14-13-16-9-7-8-12-18(16)21(19)26-17-10-5-4-6-11-17/h4-14,20H,15H2,1-3H3/t20-/m1/s1
InChIKeyWMFYVNFAGYYWQG-HXUWFJFHSA-N
XLogP6.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.51
LogP ≤ 56.18
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-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole (CID 135081920) is (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2ccc3ccccc3c2Sc2ccccc2)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is WMFYVNFAGYYWQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23NOS/c1-23(2,3)20-15-25-22(24-20)19-14-13-16-9-7-8-12-18(16)21(19)26-17-10-5-4-6-11-17/h4-14,20H,15H2,1-3H3/t20-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(1-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 361.51 g/mol, XLogP of 6.18, 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-phenylsulfanylnaphthalen-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135081920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).