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

C20H23NO2S — CID 138551003

IUPAC(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H23NO2S/c1-14-9-11-15(12-10-14)24(22)17-8-6-5-7-16(17)19-21-18(13-23-19)20(2,3)4/h5-12,18H,13H2,1-4H3/t18-,24+/m1/s1
InChIKeyQHWKYHHVUKRCOR-KOSHJBKYSA-N
MW341.48 g/mol
LogP4.35
Rot. Bonds3

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

(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 138551003) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID138551003
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@](=O)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)cc1
InChIInChI=1S/C20H23NO2S/c1-14-9-11-15(12-10-14)24(22)17-8-6-5-7-16(17)19-21-18(13-23-19)20(2,3)4/h5-12,18H,13H2,1-4H3/t18-,24+/m1/s1
InChIKeyQHWKYHHVUKRCOR-KOSHJBKYSA-N
XLogP4.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551066
2-[2-(4-methylphenyl)sulfinylphenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 154727025
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 138550864
(4S)-2-[2-[2,6-bis[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-3-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 23727304
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
(4S)-4-tert-butyl-2-[8-[8-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]naphthalen-1-yl]naphthalen-1-yl]-4,5-dihydro-1,3-oxazole
CID 11092372
2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 138551067
(4R)-4-tert-butyl-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
CID 146025915
1-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]benzene
CID 102101536
(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550999
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane
CID 53380990

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 138551003) is (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc([S@](=O)c2ccccc2C2=N[C@@H](C(C)(C)C)CO2)cc1.
What is the InChIKey of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is QHWKYHHVUKRCOR-KOSHJBKYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-14-9-11-15(12-10-14)24(22)17-8-6-5-7-16(17)19-21-18(13-23-19)20(2,3)4/h5-12,18H,13H2,1-4H3/t18-,24+/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 341.48 g/mol, XLogP of 4.35, 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-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138551003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).