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

C17H17NO2S — CID 166448293

IUPAC(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)c2ccccc2C2=N[C@@H](C)CO2)cc1
InChIInChI=1S/C17H17NO2S/c1-12-7-9-14(10-8-12)21(19)16-6-4-3-5-15(16)17-18-13(2)11-20-17/h3-10,13H,11H2,1-2H3/t13-,21?/m0/s1
InChIKeyBBAAXWSSDBEXIB-JRTLGTJJSA-N
MW299.40 g/mol
LogP3.33
Rot. Bonds3

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

(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 166448293) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
PubChem CID166448293
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)c2ccccc2C2=N[C@@H](C)CO2)cc1
InChIInChI=1S/C17H17NO2S/c1-12-7-9-14(10-8-12)21(19)16-6-4-3-5-15(16)17-18-13(2)11-20-17/h3-10,13H,11H2,1-2H3/t13-,21?/m0/s1
InChIKeyBBAAXWSSDBEXIB-JRTLGTJJSA-N
XLogP3.33
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Methylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853174
2-(2-Ethylsulfanylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14853176
(4S,5S)-4-Phenylsulfanyl-2-p-tolyl-5-vinyl-4,5-dihydro-oxazole
CID 44394797
(4S)-4-tert-butyl-2-(2-phenylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 10064057
(4S)-2-[2-[(R)-(4-methylphenyl)sulfinyl]phenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15259252
(4S)-2-[2-(4-methylphenyl)sulfinylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626135
(4S)-4-tert-butyl-2-[2-(trifluoromethylsulfanyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 102359560
(4S)-4-tert-butyl-2-[4-fluoro-2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole
CID 102365272
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
CID 146169073
(4S)-4-tert-butyl-2-[4-fluoro-2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 166448388
2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 10497713
2-(2-Methylsulfanylphenyl)-4,5-dihydro-1,3-oxazole
CID 19827197

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole (CID 166448293) is (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)c2ccccc2C2=N[C@@H](C)CO2)cc1.
What is the InChIKey of (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is BBAAXWSSDBEXIB-JRTLGTJJSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-12-7-9-14(10-8-12)21(19)16-6-4-3-5-15(16)17-18-13(2)11-20-17/h3-10,13H,11H2,1-2H3/t13-,21?/m0/s1.
What are the key properties of (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 299.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-[2-(4-methylphenyl)sulfinylphenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 166448293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).